methyl (Z)-2-(1H-benzimidazol-2-yl)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate

C18H15FN2O3S — CID 166435236

IUPACmethyl (Z)-2-(1H-benzimidazol-2-yl)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate
SMILESCOC(=O)/C(=C(\O)CSc1ccccc1F)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H15FN2O3S/c1-24-18(23)16(17-20-12-7-3-4-8-13(12)21-17)14(22)10-25-15-9-5-2-6-11(15)19/h2-9,22H,10H2,1H3,(H,20,21)/b16-14-
InChIKeyOEYWCIDICQMADL-PEZBUJJGSA-N
MW358.39 g/mol
LogP3.94
Rot. Bonds5

About methyl (Z)-2-(1H-benzimidazol-2-yl)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate

methyl (Z)-2-(1H-benzimidazol-2-yl)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate (PubChem CID 166435236) has the molecular formula C18H15FN2O3S and a molecular weight of 358.39 g/mol. Its IUPAC name is methyl (Z)-2-(1H-benzimidazol-2-yl)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(1H-benzimidazol-2-yl)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate
PubChem CID166435236
Molecular FormulaC18H15FN2O3S
Molecular Weight358.39 g/mol
Exact Mass358.08
IUPAC Namemethyl (Z)-2-(1H-benzimidazol-2-yl)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate
SMILESCOC(=O)/C(=C(\O)CSc1ccccc1F)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H15FN2O3S/c1-24-18(23)16(17-20-12-7-3-4-8-13(12)21-17)14(22)10-25-15-9-5-2-6-11(15)19/h2-9,22H,10H2,1H3,(H,20,21)/b16-14-
InChIKeyOEYWCIDICQMADL-PEZBUJJGSA-N
XLogP3.94
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(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-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate
CID 135842977
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-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate
CID 135925556
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 (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
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
methyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2-chloro-4,5-difluorophenyl)-3-hydroxyprop-2-enoate
CID 136577543
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enoate
CID 135925538
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 135846304
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 41259236

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(1H-benzimidazol-2-yl)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate?
The IUPAC name of methyl (Z)-2-(1H-benzimidazol-2-yl)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate (CID 166435236) is methyl (Z)-2-(1H-benzimidazol-2-yl)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl (Z)-2-(1H-benzimidazol-2-yl)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate?
The canonical SMILES for methyl (Z)-2-(1H-benzimidazol-2-yl)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate is COC(=O)/C(=C(\O)CSc1ccccc1F)c1nc2ccccc2[nH]1.
What is the InChIKey of methyl (Z)-2-(1H-benzimidazol-2-yl)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate?
The InChIKey is OEYWCIDICQMADL-PEZBUJJGSA-N. The full InChI is InChI=1S/C18H15FN2O3S/c1-24-18(23)16(17-20-12-7-3-4-8-13(12)21-17)14(22)10-25-15-9-5-2-6-11(15)19/h2-9,22H,10H2,1H3,(H,20,21)/b16-14-.
What are the key properties of methyl (Z)-2-(1H-benzimidazol-2-yl)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate?
methyl (Z)-2-(1H-benzimidazol-2-yl)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate has a molecular weight of 358.39 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(1H-benzimidazol-2-yl)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate is sourced from PubChem (CID 166435236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).