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-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole;2-methyl-3-prop-2-enylbenzo[f]benzimidazole;prop-1-ene

C115H98N14O2S — CID 157343839

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-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole;2-methyl-3-prop-2-enylbenzo[f]benzimidazole;prop-1-ene

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-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole;2-methyl-3-prop-2-enylbenzo[f]benzimidazole;prop-1-ene (PubChem CID 157343839) has the molecular formula C115H98N14O2S and a molecular weight of 1740.21 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-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole;2-methyl-3-prop-2-enylbenzo[f]benzimidazole;prop-1-ene.

Molecular Properties

• Compound Name: 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-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole;2-methyl-3-prop-2-enylbenzo[f]benzimidazole;prop-1-ene
• PubChem CID: 157343839
• Molecular Formula: C115H98N14O2S
• Molecular Weight: 1740.21 g/mol
• Exact Mass: 1738.77
• IUPAC Name: 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-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole;2-methyl-3-prop-2-enylbenzo[f]benzimidazole;prop-1-ene
• SMILES: C=CC.C=CCn1c(C)nc2cc3ccccc3cc21.Cc1nc2c3ccccc3c3ccccc3c2n1-c1ccccc1.Cc1nc2ccccc2n1-c1ccc2ccccc2c1.Cc1nc2ccccc2n1-c1cccc2ccccc12.Cc1nc2ccccc2n1-c1ccccc1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1nnc(-c2ccccc2)o1
• InChI: InChI=1S/C22H16N2.2C18H14N2.C15H14N2.C14H12N2.C9H8N2O.C8H7NO.C8H7NS.C3H6/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;1-3-8-17-11(2)16-14-9-12-6-4-5-7-13(12)10-15(14)17;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;1-3-2/h2-14H,1H3;2*2-12H,1H3;3-7,9-10H,1,8H2,2H3;2-10H,1H3;2-6H,1H3;2*2-5H,1H3;3H,1H2,2H3
• InChIKey: BGSGCDXIFTXQOA-UHFFFAOYSA-N
• XLogP: 29.61
• TPSA: 166.94 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1740.21
LogP ≤ 5	29.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

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-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole;2-methyl-3-prop-2-enylbenzo[f]benzimidazole;prop-1-ene?

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-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole;2-methyl-3-prop-2-enylbenzo[f]benzimidazole;prop-1-ene (CID 157343839) 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-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole;2-methyl-3-prop-2-enylbenzo[f]benzimidazole;prop-1-ene.

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-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole;2-methyl-3-prop-2-enylbenzo[f]benzimidazole;prop-1-ene?

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-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole;2-methyl-3-prop-2-enylbenzo[f]benzimidazole;prop-1-ene is C=CC.C=CCn1c(C)nc2cc3ccccc3cc21.Cc1nc2c3ccccc3c3ccccc3c2n1-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-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole;2-methyl-3-prop-2-enylbenzo[f]benzimidazole;prop-1-ene?

The InChIKey is BGSGCDXIFTXQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2.2C18H14N2.C15H14N2.C14H12N2.C9H8N2O.C8H7NO.C8H7NS.C3H6/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;1-3-8-17-11(2)16-14-9-12-6-4-5-7-13(12)10-15(14)17;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;1-3-2/h2-14H,1H3;2*2-12H,1H3;3-7,9-10H,1,8H2,2H3;2-10H,1H3;2-6H,1H3;2*2-5H,1H3;3H,1H2,2H3.

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-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole;2-methyl-3-prop-2-enylbenzo[f]benzimidazole;prop-1-ene?

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-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole;2-methyl-3-prop-2-enylbenzo[f]benzimidazole;prop-1-ene has a molecular weight of 1740.21 g/mol, XLogP of 29.61, 7 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-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole;2-methyl-3-prop-2-enylbenzo[f]benzimidazole;prop-1-ene is sourced from PubChem (CID 157343839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).