N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide

C18H17ClN4OS2 — CID 1028269

IUPACN-[1-(5-chlorothiophen-2-yl)ethylideneamino]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide
SMILESCC(=NNC(=O)c1ccc(CSc2nccn2C)cc1)c1ccc(Cl)s1
InChIInChI=1S/C18H17ClN4OS2/c1-12(15-7-8-16(19)26-15)21-22-17(24)14-5-3-13(4-6-14)11-25-18-20-9-10-23(18)2/h3-10H,11H2,1-2H3,(H,22,24)
InChIKeyYQAMJGIJEZWPLA-UHFFFAOYSA-N
MW404.95 g/mol
LogP4.58
Rot. Bonds6

About N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide

N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide (PubChem CID 1028269) has the molecular formula C18H17ClN4OS2 and a molecular weight of 404.95 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)ethylideneamino]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide
PubChem CID1028269
Molecular FormulaC18H17ClN4OS2
Molecular Weight404.95 g/mol
Exact Mass404.05
IUPAC NameN-[1-(5-chlorothiophen-2-yl)ethylideneamino]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide
SMILESCC(=NNC(=O)c1ccc(CSc2nccn2C)cc1)c1ccc(Cl)s1
InChIInChI=1S/C18H17ClN4OS2/c1-12(15-7-8-16(19)26-15)21-22-17(24)14-5-3-13(4-6-14)11-25-18-20-9-10-23(18)2/h3-10H,11H2,1-2H3,(H,22,24)
InChIKeyYQAMJGIJEZWPLA-UHFFFAOYSA-N
XLogP4.58
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.95
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide
CID 6341793
N-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-4-hydroxybenzamide
CID 5407788
N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-4-phenylbenzamide
CID 4284947
N-[(Z)-1-(2-chlorophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 9239850
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-(4-propan-2-ylphenyl)ethylideneamino]benzamide
CID 9239679
4-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide
CID 39082778
5-[(1-methylimidazol-2-yl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 63580775
2-N,5-N-bis[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide
CID 44514810
N-[(Z)-1-(2-fluorophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 7987781
tert-butyl N-[2-[[4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]phenyl]carbamate
CID 68690327
N-[2-(cyclohexen-1-yl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide
CID 39082781
4-[(4-chlorophenyl)sulfanylmethyl]-N-(1-pyridin-3-ylethylideneamino)benzamide
CID 3900652

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide (CID 1028269) is N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide is CC(=NNC(=O)c1ccc(CSc2nccn2C)cc1)c1ccc(Cl)s1.
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide?
The InChIKey is YQAMJGIJEZWPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS2/c1-12(15-7-8-16(19)26-15)21-22-17(24)14-5-3-13(4-6-14)11-25-18-20-9-10-23(18)2/h3-10H,11H2,1-2H3,(H,22,24).
What are the key properties of N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide?
N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide has a molecular weight of 404.95 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 1028269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).