2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide

C16H13ClN4O2S — CID 136786937

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2[nH]1)N/N=C\c1ccc(O)c(Cl)c1
InChIInChI=1S/C16H13ClN4O2S/c17-11-7-10(5-6-14(11)22)8-18-21-15(23)9-24-16-19-12-3-1-2-4-13(12)20-16/h1-8,22H,9H2,(H,19,20)(H,21,23)/b18-8-
InChIKeyZXJNFOAQZMTYPA-LSCVHKIXSA-N
MW360.83 g/mol
LogP3.16
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 136786937) has the molecular formula C16H13ClN4O2S and a molecular weight of 360.83 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID136786937
Molecular FormulaC16H13ClN4O2S
Molecular Weight360.83 g/mol
Exact Mass360.04
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2[nH]1)N/N=C\c1ccc(O)c(Cl)c1
InChIInChI=1S/C16H13ClN4O2S/c17-11-7-10(5-6-14(11)22)8-18-21-15(23)9-24-16-19-12-3-1-2-4-13(12)20-16/h1-8,22H,9H2,(H,19,20)(H,21,23)/b18-8-
InChIKeyZXJNFOAQZMTYPA-LSCVHKIXSA-N
XLogP3.16
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 5399990
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 1363976
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6865120
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 591089
N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 136786973
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300424
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(9-ethylcarbazol-3-yl)methylideneamino]acetamide
CID 1125274
[4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 94844750
propan-2-yl 4-[(E)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate
CID 46300570
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 696957
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2-iodophenyl)methylideneamino]acetamide
CID 1202097
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 137020883

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide (CID 136786937) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide is O=C(CSc1nc2ccccc2[nH]1)N/N=C\c1ccc(O)c(Cl)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is ZXJNFOAQZMTYPA-LSCVHKIXSA-N. The full InChI is InChI=1S/C16H13ClN4O2S/c17-11-7-10(5-6-14(11)22)8-18-21-15(23)9-24-16-19-12-3-1-2-4-13(12)20-16/h1-8,22H,9H2,(H,19,20)(H,21,23)/b18-8-.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 360.83 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136786937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).