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

C22H23N5O4S — CID 135584491

IUPACmethyl (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
SMILESCOC(=O)/C(=C(/O)CSc1nnc(-c2ccco2)n1CC(C)C)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H23N5O4S/c1-13(2)11-27-20(17-9-6-10-31-17)25-26-22(27)32-12-16(28)18(21(29)30-3)19-23-14-7-4-5-8-15(14)24-19/h4-10,13,28H,11-12H2,1-3H3,(H,23,24)/b18-16+
InChIKeyMMMKRGSKANEBSD-FBMGVBCBSA-N
MW453.52 g/mol
LogP4.30
Rot. Bonds8

About 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

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 (PubChem CID 135584491) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID135584491
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Namemethyl (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
SMILESCOC(=O)/C(=C(/O)CSc1nnc(-c2ccco2)n1CC(C)C)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H23N5O4S/c1-13(2)11-27-20(17-9-6-10-31-17)25-26-22(27)32-12-16(28)18(21(29)30-3)19-23-14-7-4-5-8-15(14)24-19/h4-10,13,28H,11-12H2,1-3H3,(H,23,24)/b18-16+
InChIKeyMMMKRGSKANEBSD-FBMGVBCBSA-N
XLogP4.30
TPSA119.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 16513553
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
N-benzyl-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 16513591
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 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
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 84603280
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31110750
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43008896
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 8557711
3-(furan-2-yl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 112776955
N-(ethylcarbamoyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16513613

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)/C(=C(/O)CSc1nnc(-c2ccco2)n1CC(C)C)c1nc2ccccc2[nH]1.
What is the InChIKey of 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?
The InChIKey is MMMKRGSKANEBSD-FBMGVBCBSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-13(2)11-27-20(17-9-6-10-31-17)25-26-22(27)32-12-16(28)18(21(29)30-3)19-23-14-7-4-5-8-15(14)24-19/h4-10,13,28H,11-12H2,1-3H3,(H,23,24)/b18-16+.
What are the key properties of 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?
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 has a molecular weight of 453.52 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135584491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).