3-[6-cyano-3-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid

C27H22N4O3S — CID 67359242

IUPAC3-[6-cyano-3-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid
SMILESCc1cc(C)c2c(Cn3c(=O)n(C(CC(=O)O)c4ccccc4)c4cc(C#N)ccc43)nsc2c1
InChIInChI=1S/C27H22N4O3S/c1-16-10-17(2)26-20(29-35-24(26)11-16)15-30-21-9-8-18(14-28)12-23(21)31(27(30)34)22(13-25(32)33)19-6-4-3-5-7-19/h3-12,22H,13,15H2,1-2H3,(H,32,33)
InChIKeyLPAROXGOXLNDAA-UHFFFAOYSA-N
MW482.57 g/mol
LogP5.01
Rot. Bonds6

About 3-[6-cyano-3-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid

3-[6-cyano-3-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid (PubChem CID 67359242) has the molecular formula C27H22N4O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is 3-[6-cyano-3-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[6-cyano-3-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid
PubChem CID67359242
Molecular FormulaC27H22N4O3S
Molecular Weight482.57 g/mol
Exact Mass482.14
IUPAC Name3-[6-cyano-3-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid
SMILESCc1cc(C)c2c(Cn3c(=O)n(C(CC(=O)O)c4ccccc4)c4cc(C#N)ccc43)nsc2c1
InChIInChI=1S/C27H22N4O3S/c1-16-10-17(2)26-20(29-35-24(26)11-16)15-30-21-9-8-18(14-28)12-23(21)31(27(30)34)22(13-25(32)33)19-6-4-3-5-7-19/h3-12,22H,13,15H2,1-2H3,(H,32,33)
InChIKeyLPAROXGOXLNDAA-UHFFFAOYSA-N
XLogP5.01
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-cyano-3-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[6-cyano-3-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid (CID 67359242) is 3-[6-cyano-3-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[6-cyano-3-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[6-cyano-3-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid is Cc1cc(C)c2c(Cn3c(=O)n(C(CC(=O)O)c4ccccc4)c4cc(C#N)ccc43)nsc2c1.
What is the InChIKey of 3-[6-cyano-3-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid?
The InChIKey is LPAROXGOXLNDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3S/c1-16-10-17(2)26-20(29-35-24(26)11-16)15-30-21-9-8-18(14-28)12-23(21)31(27(30)34)22(13-25(32)33)19-6-4-3-5-7-19/h3-12,22H,13,15H2,1-2H3,(H,32,33).
What are the key properties of 3-[6-cyano-3-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid?
3-[6-cyano-3-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid has a molecular weight of 482.57 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-cyano-3-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 67359242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).