methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate

C20H16ClN5O3S — CID 135925556

IUPACmethyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate
SMILESCOC(=O)/C(=C(/O)CSc1nncn1-c1cccc(Cl)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H16ClN5O3S/c1-29-19(28)17(18-23-14-7-2-3-8-15(14)24-18)16(27)10-30-20-25-22-11-26(20)13-6-4-5-12(21)9-13/h2-9,11,27H,10H2,1H3,(H,23,24)/b17-16+
InChIKeyCUKMGADBIGRWHM-WUKNDPDISA-N
MW441.90 g/mol
LogP4.03
Rot. Bonds6

About methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate

methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate (PubChem CID 135925556) has the molecular formula C20H16ClN5O3S and a molecular weight of 441.90 g/mol. Its IUPAC name is methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate
PubChem CID135925556
Molecular FormulaC20H16ClN5O3S
Molecular Weight441.90 g/mol
Exact Mass441.07
IUPAC Namemethyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate
SMILESCOC(=O)/C(=C(/O)CSc1nncn1-c1cccc(Cl)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H16ClN5O3S/c1-29-19(28)17(18-23-14-7-2-3-8-15(14)24-18)16(27)10-30-20-25-22-11-26(20)13-6-4-5-12(21)9-13/h2-9,11,27H,10H2,1H3,(H,23,24)/b17-16+
InChIKeyCUKMGADBIGRWHM-WUKNDPDISA-N
XLogP4.03
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.90
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (E)-2-(1H-benzimidazol-2-yl)-4-(3-chloro-4-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate
CID 135883458
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate
CID 135909004
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate
CID 135585123
methyl (Z)-2-(1H-benzimidazol-2-yl)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate
CID 166435236
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate
CID 135842977
methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate
CID 136811680
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate
CID 135993427
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate
CID 135925907
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide
CID 47169106
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 18129203
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 40568633
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate
CID 135584491

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate?
The IUPAC name of methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate (CID 135925556) is methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate?
The canonical SMILES for methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate is COC(=O)/C(=C(/O)CSc1nncn1-c1cccc(Cl)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate?
The InChIKey is CUKMGADBIGRWHM-WUKNDPDISA-N. The full InChI is InChI=1S/C20H16ClN5O3S/c1-29-19(28)17(18-23-14-7-2-3-8-15(14)24-18)16(27)10-30-20-25-22-11-26(20)13-6-4-5-12(21)9-13/h2-9,11,27H,10H2,1H3,(H,23,24)/b17-16+.
What are the key properties of methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate?
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate has a molecular weight of 441.90 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135925556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).