(Z)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

C15H15N5O3S — CID 5422053

IUPAC(Z)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCc1nc(S/C(=C\c2ccc3c(c2)n(C)c(=O)n3C)C(=O)O)n[nH]1
InChIInChI=1S/C15H15N5O3S/c1-8-16-14(18-17-8)24-12(13(21)22)7-9-4-5-10-11(6-9)20(3)15(23)19(10)2/h4-7H,1-3H3,(H,21,22)(H,16,17,18)/b12-7-
InChIKeyVOLZWPGZAHCBIO-GHXNOFRVSA-N
MW345.38 g/mol
LogP1.52
Rot. Bonds4

About (Z)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

(Z)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (PubChem CID 5422053) has the molecular formula C15H15N5O3S and a molecular weight of 345.38 g/mol. Its IUPAC name is (Z)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
PubChem CID5422053
Molecular FormulaC15H15N5O3S
Molecular Weight345.38 g/mol
Exact Mass345.09
IUPAC Name(Z)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCc1nc(S/C(=C\c2ccc3c(c2)n(C)c(=O)n3C)C(=O)O)n[nH]1
InChIInChI=1S/C15H15N5O3S/c1-8-16-14(18-17-8)24-12(13(21)22)7-9-4-5-10-11(6-9)20(3)15(23)19(10)2/h4-7H,1-3H3,(H,21,22)(H,16,17,18)/b12-7-
InChIKeyVOLZWPGZAHCBIO-GHXNOFRVSA-N
XLogP1.52
TPSA105.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (CID 5422053) is (Z)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is Cc1nc(S/C(=C\c2ccc3c(c2)n(C)c(=O)n3C)C(=O)O)n[nH]1.
What is the InChIKey of (Z)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The InChIKey is VOLZWPGZAHCBIO-GHXNOFRVSA-N. The full InChI is InChI=1S/C15H15N5O3S/c1-8-16-14(18-17-8)24-12(13(21)22)7-9-4-5-10-11(6-9)20(3)15(23)19(10)2/h4-7H,1-3H3,(H,21,22)(H,16,17,18)/b12-7-.
What are the key properties of (Z)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
(Z)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid has a molecular weight of 345.38 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is sourced from PubChem (CID 5422053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).