2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-naphthalen-1-ylbenzimidazole;2-methyl-1-naphthalen-2-ylbenzimidazole;2-methyl-1-phenylbenzimidazole;2-methyl-3-phenylbenzo[f]benzimidazole;2-methyl-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole

C115H92N14O2S — CID 160808985

IUPAC2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-naphthalen-1-ylbenzimidazole;2-methyl-1-naphthalen-2-ylbenzimidazole;2-methyl-1-phenylbenzimidazole;2-methyl-3-phenylbenzo[f]benzimidazole;2-methyl-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole
SMILESCc1nc2c3ccccc3c3ccccc3c2n1-c1ccccc1.Cc1nc2cc3ccccc3cc2n1-c1ccccc1.Cc1nc2ccccc2n1-c1ccc2ccccc2c1.Cc1nc2ccccc2n1-c1cccc2ccccc12.Cc1nc2ccccc2n1-c1ccccc1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1nnc(-c2ccccc2)o1
InChIInChI=1S/C22H16N2.3C18H14N2.C14H12N2.C9H8N2O.C8H7NO.C8H7NS/c1-15-23-21-19-13-7-5-11-17(19)18-12-6-8-14-20(18)22(21)24(15)16-9-3-2-4-10-16;1-13-19-16-10-4-5-11-18(16)20(13)17-12-6-8-14-7-2-3-9-15(14)17;1-13-19-17-8-4-5-9-18(17)20(13)16-11-10-14-6-2-3-7-15(14)12-16;1-13-19-17-11-14-7-5-6-8-15(14)12-18(17)20(13)16-9-3-2-4-10-16;1-11-15-13-9-5-6-10-14(13)16(11)12-7-3-2-4-8-12;1-7-10-11-9(12-7)8-5-3-2-4-6-8;2*1-6-9-7-4-2-3-5-8(7)10-6/h2-14H,1H3;3*2-12H,1H3;2-10H,1H3;2-6H,1H3;2*2-5H,1H3
InChIKeySEBKTQGVFAFBFO-UHFFFAOYSA-N
MW1734.16 g/mol
LogP29.22
Rot. Bonds6

About 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-naphthalen-1-ylbenzimidazole;2-methyl-1-naphthalen-2-ylbenzimidazole;2-methyl-1-phenylbenzimidazole;2-methyl-3-phenylbenzo[f]benzimidazole;2-methyl-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole

2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-naphthalen-1-ylbenzimidazole;2-methyl-1-naphthalen-2-ylbenzimidazole;2-methyl-1-phenylbenzimidazole;2-methyl-3-phenylbenzo[f]benzimidazole;2-methyl-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole (PubChem CID 160808985) has the molecular formula C115H92N14O2S and a molecular weight of 1734.16 g/mol. Its IUPAC name is 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-naphthalen-1-ylbenzimidazole;2-methyl-1-naphthalen-2-ylbenzimidazole;2-methyl-1-phenylbenzimidazole;2-methyl-3-phenylbenzo[f]benzimidazole;2-methyl-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-naphthalen-1-ylbenzimidazole;2-methyl-1-naphthalen-2-ylbenzimidazole;2-methyl-1-phenylbenzimidazole;2-methyl-3-phenylbenzo[f]benzimidazole;2-methyl-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole
PubChem CID160808985
Molecular FormulaC115H92N14O2S
Molecular Weight1734.16 g/mol
Exact Mass1732.72
IUPAC Name2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-naphthalen-1-ylbenzimidazole;2-methyl-1-naphthalen-2-ylbenzimidazole;2-methyl-1-phenylbenzimidazole;2-methyl-3-phenylbenzo[f]benzimidazole;2-methyl-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole
SMILESCc1nc2c3ccccc3c3ccccc3c2n1-c1ccccc1.Cc1nc2cc3ccccc3cc2n1-c1ccccc1.Cc1nc2ccccc2n1-c1ccc2ccccc2c1.Cc1nc2ccccc2n1-c1cccc2ccccc12.Cc1nc2ccccc2n1-c1ccccc1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1nnc(-c2ccccc2)o1
InChIInChI=1S/C22H16N2.3C18H14N2.C14H12N2.C9H8N2O.C8H7NO.C8H7NS/c1-15-23-21-19-13-7-5-11-17(19)18-12-6-8-14-20(18)22(21)24(15)16-9-3-2-4-10-16;1-13-19-16-10-4-5-11-18(16)20(13)17-12-6-8-14-7-2-3-9-15(14)17;1-13-19-17-8-4-5-9-18(17)20(13)16-11-10-14-6-2-3-7-15(14)12-16;1-13-19-17-11-14-7-5-6-8-15(14)12-18(17)20(13)16-9-3-2-4-10-16;1-11-15-13-9-5-6-10-14(13)16(11)12-7-3-2-4-8-12;1-7-10-11-9(12-7)8-5-3-2-4-6-8;2*1-6-9-7-4-2-3-5-8(7)10-6/h2-14H,1H3;3*2-12H,1H3;2-10H,1H3;2-6H,1H3;2*2-5H,1H3
InChIKeySEBKTQGVFAFBFO-UHFFFAOYSA-N
XLogP29.22
TPSA166.94 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001734.16
LogP ≤ 529.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-naphthalen-1-ylbenzimidazole;2-methyl-1-naphthalen-2-ylbenzimidazole;2-methyl-1-phenylbenzimidazole;2-methyl-3-phenylbenzo[f]benzimidazole;2-methyl-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole with MolForge

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Related Compounds

12,12-Dimethyl-11-[3-(4,5,6-triphenylpyrimidin-2-yl)phenyl]indeno[2,1-a]carbazole;2-[4-[4-(4,5,6-triphenylpyrimidin-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[4-[4-(4,5,6-triphenylpyrimidin-2-yl)phenyl]phenyl]-1,3-benzoxazole;4,5,6-triphenyl-2-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]phenyl]pyrimidine
CID 157288939
dialuminum;diberyllium;tetragallium;[2-(1,3-benzothiazol-2-yl)phenyl]-methylsulfonylazanide;bis(N-[2-(benzotriazol-2-yl)phenyl]-2,2,2-trifluoroethanimidate);[2-(1,3-benzoxazol-2-yl)phenyl]-pyrazin-2-ylazanide;2-(1-methylpyrrol-2-yl)phenolate;bis([2-(1-phenylbenzimidazol-2-yl)phenyl]-(trifluoromethyl)azanide);2-pyridin-2-ylnaphthalen-1-olate
CID 157512452
2-[3-(10b,10c-Dihydropyren-4-yl)-5-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]phenyl]-1,3-benzoxazole;2-[3-benzo[h]quinolin-5-yl-5-[3-[5-(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 157966551
CID 158633368
CID 158633368
(Z)-2-(benzenesulfonyl)-3-[4-(N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]anilino)phenyl]prop-2-enenitrile;(Z)-2-(1,3-benzoxazol-2-yl)-3-[4-(N-[4-[4-[4-[(E)-2-phenylethenyl]phenyl]hexan-2-yl]phenyl]anilino)phenyl]prop-2-enenitrile;(E)-3-[4-[N-(4-butan-2-ylphenyl)-4-[(E)-2-isocyano-2-methylsulfonylethenyl]anilino]phenyl]-2-methylsulfonylprop-2-enenitrile;(E)-N,N-diethyl-1-isocyano-2-[4-(N-phenylanilino)phenyl]ethenesulfonamide;methane;(Z)-4-[4-(N-phenylanilino)phenyl]-3-(trifluoromethyl)but-3-en-2-one;N-phenyl-N-[4-[(E)-2-(1-phenylbenzimidazol-2-yl)ethenyl]phenyl]phenanthren-9-amine
CID 160124751
2-[3-(10b,10c-Dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-1,3-benzoxazole;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole
CID 160449291
2-[3-(10b,10c-Dihydropyren-4-yl)-5-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]phenyl]-1,3-benzoxazole;2-[3-[4-[3,5-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 161805195
2-[3-(10b,10c-Dihydropyren-4-yl)-5-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]phenyl]-1,3-benzoxazole;2-[3-[4-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[4-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 161843635
2-[3-Anthracen-9-yl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-1,3-benzoxazole;2-[4-anthracen-9-yl-6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-pyridinyl]-1,3-benzoxazole;2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole
CID 161951747
4-(1,3-benzoxazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)-2,5-dimethylphenyl]-2,5-dimethylaniline;N,N-bis[2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)phenyl]-2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)aniline
CID 91307579
2-[(E)-3-[6-[[4-[(E)-3-[6-[[4-[(E)-3-(1,3-benzoxazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1-methylbenzimidazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol
CID 123175298
2-[8-[12-(1,3-Benzothiazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-2-[12-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole
CID 130369561

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-naphthalen-1-ylbenzimidazole;2-methyl-1-naphthalen-2-ylbenzimidazole;2-methyl-1-phenylbenzimidazole;2-methyl-3-phenylbenzo[f]benzimidazole;2-methyl-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole?
The IUPAC name of 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-naphthalen-1-ylbenzimidazole;2-methyl-1-naphthalen-2-ylbenzimidazole;2-methyl-1-phenylbenzimidazole;2-methyl-3-phenylbenzo[f]benzimidazole;2-methyl-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole (CID 160808985) is 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-naphthalen-1-ylbenzimidazole;2-methyl-1-naphthalen-2-ylbenzimidazole;2-methyl-1-phenylbenzimidazole;2-methyl-3-phenylbenzo[f]benzimidazole;2-methyl-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole.
What is the SMILES notation for 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-naphthalen-1-ylbenzimidazole;2-methyl-1-naphthalen-2-ylbenzimidazole;2-methyl-1-phenylbenzimidazole;2-methyl-3-phenylbenzo[f]benzimidazole;2-methyl-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole?
The canonical SMILES for 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-naphthalen-1-ylbenzimidazole;2-methyl-1-naphthalen-2-ylbenzimidazole;2-methyl-1-phenylbenzimidazole;2-methyl-3-phenylbenzo[f]benzimidazole;2-methyl-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole is Cc1nc2c3ccccc3c3ccccc3c2n1-c1ccccc1.Cc1nc2cc3ccccc3cc2n1-c1ccccc1.Cc1nc2ccccc2n1-c1ccc2ccccc2c1.Cc1nc2ccccc2n1-c1cccc2ccccc12.Cc1nc2ccccc2n1-c1ccccc1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1nnc(-c2ccccc2)o1.
What is the InChIKey of 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-naphthalen-1-ylbenzimidazole;2-methyl-1-naphthalen-2-ylbenzimidazole;2-methyl-1-phenylbenzimidazole;2-methyl-3-phenylbenzo[f]benzimidazole;2-methyl-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole?
The InChIKey is SEBKTQGVFAFBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2.3C18H14N2.C14H12N2.C9H8N2O.C8H7NO.C8H7NS/c1-15-23-21-19-13-7-5-11-17(19)18-12-6-8-14-20(18)22(21)24(15)16-9-3-2-4-10-16;1-13-19-16-10-4-5-11-18(16)20(13)17-12-6-8-14-7-2-3-9-15(14)17;1-13-19-17-8-4-5-9-18(17)20(13)16-11-10-14-6-2-3-7-15(14)12-16;1-13-19-17-11-14-7-5-6-8-15(14)12-18(17)20(13)16-9-3-2-4-10-16;1-11-15-13-9-5-6-10-14(13)16(11)12-7-3-2-4-8-12;1-7-10-11-9(12-7)8-5-3-2-4-6-8;2*1-6-9-7-4-2-3-5-8(7)10-6/h2-14H,1H3;3*2-12H,1H3;2-10H,1H3;2-6H,1H3;2*2-5H,1H3.
What are the key properties of 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-naphthalen-1-ylbenzimidazole;2-methyl-1-naphthalen-2-ylbenzimidazole;2-methyl-1-phenylbenzimidazole;2-methyl-3-phenylbenzo[f]benzimidazole;2-methyl-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole?
2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-naphthalen-1-ylbenzimidazole;2-methyl-1-naphthalen-2-ylbenzimidazole;2-methyl-1-phenylbenzimidazole;2-methyl-3-phenylbenzo[f]benzimidazole;2-methyl-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole has a molecular weight of 1734.16 g/mol, XLogP of 29.22, 6 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-naphthalen-1-ylbenzimidazole;2-methyl-1-naphthalen-2-ylbenzimidazole;2-methyl-1-phenylbenzimidazole;2-methyl-3-phenylbenzo[f]benzimidazole;2-methyl-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole is sourced from PubChem (CID 160808985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).