2-[2-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-1-naphthalen-1-yl-3,4-dihydronaphthalen-2-yl]-1,3-benzoxazole

C49H32N4OS2 — CID 140981320

IUPAC2-[2-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-1-naphthalen-1-yl-3,4-dihydronaphthalen-2-yl]-1,3-benzoxazole
SMILESc1ccc2c(c1)CC(c1cc3ccccc3s1)C(c1nc3ccccc3[nH]1)(c1nc3ccccc3o1)C2(c1nc2ccccc2s1)c1cccc2ccccc12
InChIInChI=1S/C49H32N4OS2/c1-4-18-33-30(14-1)17-13-20-35(33)48(47-53-40-24-9-12-27-43(40)56-47)34-19-5-2-15-31(34)28-36(44-29-32-16-3-11-26-42(32)55-44)49(48,45-50-37-21-6-7-22-38(37)51-45)46-52-39-23-8-10-25-41(39)54-46/h1-27,29,36H,28H2,(H,50,51)
InChIKeyBPADXECMANWALM-UHFFFAOYSA-N
MW756.96 g/mol
LogP12.34
Rot. Bonds5

About 2-[2-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-1-naphthalen-1-yl-3,4-dihydronaphthalen-2-yl]-1,3-benzoxazole

2-[2-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-1-naphthalen-1-yl-3,4-dihydronaphthalen-2-yl]-1,3-benzoxazole (PubChem CID 140981320) has the molecular formula C49H32N4OS2 and a molecular weight of 756.96 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-1-naphthalen-1-yl-3,4-dihydronaphthalen-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-1-naphthalen-1-yl-3,4-dihydronaphthalen-2-yl]-1,3-benzoxazole
PubChem CID140981320
Molecular FormulaC49H32N4OS2
Molecular Weight756.96 g/mol
Exact Mass756.20
IUPAC Name2-[2-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-1-naphthalen-1-yl-3,4-dihydronaphthalen-2-yl]-1,3-benzoxazole
SMILESc1ccc2c(c1)CC(c1cc3ccccc3s1)C(c1nc3ccccc3[nH]1)(c1nc3ccccc3o1)C2(c1nc2ccccc2s1)c1cccc2ccccc12
InChIInChI=1S/C49H32N4OS2/c1-4-18-33-30(14-1)17-13-20-35(33)48(47-53-40-24-9-12-27-43(40)56-47)34-19-5-2-15-31(34)28-36(44-29-32-16-3-11-26-42(32)55-44)49(48,45-50-37-21-6-7-22-38(37)51-45)46-52-39-23-8-10-25-41(39)54-46/h1-27,29,36H,28H2,(H,50,51)
InChIKeyBPADXECMANWALM-UHFFFAOYSA-N
XLogP12.34
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.96
LogP ≤ 512.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-1-naphthalen-1-yl-3,4-dihydronaphthalen-2-yl]-1,3-benzoxazole with MolForge

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Related Compounds

2-[[2-[(E)-3-[4-[[2-[(3E)-3-(2,5-dihydroxy-3,6-dimethyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)propyl]-1,3-benzothiazol-6-yl]methyl]-2,5-dihydroxy-3,6-dimethylphenyl]prop-2-enyl]-1,3-benzoxazol-6-yl]methyl]-5-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-3,6-dimethylcyclohexa-2,5-diene-1,4-dione
CID 123381836
2-[[2-[(3E)-3-[(4E)-4-[[2-[(E)-3-(2,5-dihydroxy-3,4,6-trimethylphenyl)prop-2-enyl]-1,3-benzothiazol-6-yl]methylidene]-2,5-dihydroxy-3,6-dimethylcyclohexa-2,5-dien-1-ylidene]propyl]-1,3-benzoxazol-6-yl]methyl]-5-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-3,6-dimethylcyclohexa-2,5-diene-1,4-dione
CID 123423823
2-[3-[6-[[4-[3-[6-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1,3-benzoxazol-2-yl]propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1,3-benzothiazol-2-yl]propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 137507132
tert-butylbenzene;bis(3,3-dimethylbutan-2-ylbenzene);2,2-dimethyl-1-phenylpropan-1-amine;2-(2,2-dimethyl-1-phenylpropyl)-1H-benzimidazole;2-(2,2-dimethyl-1-phenylpropyl)-1,3-benzothiazole;2-(2,2-dimethyl-1-phenylpropyl)-1,3-benzoxazole;2-(2,2-dimethyl-1-phenylpropyl)-3H-isoindol-1-one;1-(2,2-dimethyl-1-phenylpropyl)pyrrolidine;1-(2,2-dimethyl-1-phenylpropyl)pyrrolidin-2-one;2,2-dimethylpropylbenzene;2-(2,2-dimethylpropyl)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropyl)-3-(trifluoromethyl)benzene;2-[1-(2-fluorophenyl)-2,2-dimethylpropyl]-3H-isoindol-1-one;2-[1-(3-fluorophenyl)-2,2-dimethylpropyl]-3H-isoindol-1-one;2-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3H-isoindol-1-one
CID 160956842
2-[5-(1H-benzimidazol-2-yl)-1,3-benzothiazol-4-yl]-1,3-benzoxazole
CID 54444556
5-[2-(1,3-benzothiazol-2-yl)propyl]-2-[2-(5-propan-2-yl-1H-imidazol-2-yl)propan-2-yl]-1,3-benzoxazole
CID 132247639
2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole
CID 136657836
2-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole
CID 140991667
6-(1H-benzimidazol-2-yl)-5-(1,3-benzoselenazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-yl)chromen-4-one
CID 141015826
2-[7-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
CID 141026524
2-[2-(1H-benzimidazol-2-yl)-5-(1,2,3-benzothiadiazol-4-yl)-6-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzoxazole
CID 141036240
2-[7-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-1H-benzimidazol-5-yl]-1,3-benzoxazole
CID 141037705

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-1-naphthalen-1-yl-3,4-dihydronaphthalen-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-1-naphthalen-1-yl-3,4-dihydronaphthalen-2-yl]-1,3-benzoxazole (CID 140981320) is 2-[2-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-1-naphthalen-1-yl-3,4-dihydronaphthalen-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-1-naphthalen-1-yl-3,4-dihydronaphthalen-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-1-naphthalen-1-yl-3,4-dihydronaphthalen-2-yl]-1,3-benzoxazole is c1ccc2c(c1)CC(c1cc3ccccc3s1)C(c1nc3ccccc3[nH]1)(c1nc3ccccc3o1)C2(c1nc2ccccc2s1)c1cccc2ccccc12.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-1-naphthalen-1-yl-3,4-dihydronaphthalen-2-yl]-1,3-benzoxazole?
The InChIKey is BPADXECMANWALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N4OS2/c1-4-18-33-30(14-1)17-13-20-35(33)48(47-53-40-24-9-12-27-43(40)56-47)34-19-5-2-15-31(34)28-36(44-29-32-16-3-11-26-42(32)55-44)49(48,45-50-37-21-6-7-22-38(37)51-45)46-52-39-23-8-10-25-41(39)54-46/h1-27,29,36H,28H2,(H,50,51).
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-1-naphthalen-1-yl-3,4-dihydronaphthalen-2-yl]-1,3-benzoxazole?
2-[2-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-1-naphthalen-1-yl-3,4-dihydronaphthalen-2-yl]-1,3-benzoxazole has a molecular weight of 756.96 g/mol, XLogP of 12.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-1-naphthalen-1-yl-3,4-dihydronaphthalen-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 140981320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).