(Z,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile

C20H19N3OS — CID 135764347

IUPAC(Z,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile
SMILESCc1ccc(S[C@@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c(C)c1
InChIInChI=1S/C20H19N3OS/c1-12-8-9-18(13(2)10-12)25-14(3)19(24)15(11-21)20-22-16-6-4-5-7-17(16)23-20/h4-10,14,24H,1-3H3,(H,22,23)/b19-15-/t14-/m0/s1
InChIKeyQHWNSPBXIOUUJK-SQQITKIUSA-N
MW349.46 g/mol
LogP5.15
Rot. Bonds4

About (Z,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile

(Z,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile (PubChem CID 135764347) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is (Z,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile.

Molecular Properties

Compound Name(Z,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile
PubChem CID135764347
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name(Z,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile
SMILESCc1ccc(S[C@@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c(C)c1
InChIInChI=1S/C20H19N3OS/c1-12-8-9-18(13(2)10-12)25-14(3)19(24)15(11-21)20-22-16-6-4-5-7-17(16)23-20/h4-10,14,24H,1-3H3,(H,22,23)/b19-15-/t14-/m0/s1
InChIKeyQHWNSPBXIOUUJK-SQQITKIUSA-N
XLogP5.15
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.46
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-benzimidazol-2-yl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-hydroxypent-2-enenitrile
CID 137107148
(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pent-2-enenitrile
CID 135702789
2-(1H-benzimidazol-2-yl)-4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-3-hydroxypent-2-enenitrile
CID 137122983
(Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]pent-2-enenitrile
CID 135721557
(Z)-2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile
CID 135858544
2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile
CID 137106962
N-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide
CID 135798294
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]pent-2-enenitrile
CID 137309150
(Z)-2-(1H-benzimidazol-2-yl)-4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile
CID 137317936
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile
CID 135702721
methyl 2-[4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylacetate
CID 137218009
(E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenyl-4-phenylsulfanylbut-2-enenitrile
CID 137220418

Frequently Asked Questions

What is the IUPAC name of (Z,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile?
The IUPAC name of (Z,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile (CID 135764347) is (Z,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile.
What is the SMILES notation for (Z,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile?
The canonical SMILES for (Z,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile is Cc1ccc(S[C@@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c(C)c1.
What is the InChIKey of (Z,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile?
The InChIKey is QHWNSPBXIOUUJK-SQQITKIUSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-12-8-9-18(13(2)10-12)25-14(3)19(24)15(11-21)20-22-16-6-4-5-7-17(16)23-20/h4-10,14,24H,1-3H3,(H,22,23)/b19-15-/t14-/m0/s1.
What are the key properties of (Z,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile?
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile has a molecular weight of 349.46 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile is sourced from PubChem (CID 135764347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).