1-[4-(3-chlorophenyl)-5-(iminomethylidene)-2-methyl-6-sulfanylidene-1,4-dihydropyridin-3-yl]ethanone

C15H13ClN2OS — CID 176518063

IUPAC1-[4-(3-chlorophenyl)-5-(iminomethylidene)-2-methyl-6-sulfanylidene-1,4-dihydropyridin-3-yl]ethanone
SMILESCC(=O)C1=C(C)NC(=S)C(=C=N)C1c1cccc(Cl)c1
InChIInChI=1S/C15H13ClN2OS/c1-8-13(9(2)19)14(12(7-17)15(20)18-8)10-4-3-5-11(16)6-10/h3-6,14,17H,1-2H3,(H,18,20)
InChIKeyFNQFWHBPQFLDKC-UHFFFAOYSA-N
MW304.80 g/mol
LogP3.39
Rot. Bonds2

About 1-[4-(3-chlorophenyl)-5-(iminomethylidene)-2-methyl-6-sulfanylidene-1,4-dihydropyridin-3-yl]ethanone

1-[4-(3-chlorophenyl)-5-(iminomethylidene)-2-methyl-6-sulfanylidene-1,4-dihydropyridin-3-yl]ethanone (PubChem CID 176518063) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)-5-(iminomethylidene)-2-methyl-6-sulfanylidene-1,4-dihydropyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)-5-(iminomethylidene)-2-methyl-6-sulfanylidene-1,4-dihydropyridin-3-yl]ethanone
PubChem CID176518063
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC Name1-[4-(3-chlorophenyl)-5-(iminomethylidene)-2-methyl-6-sulfanylidene-1,4-dihydropyridin-3-yl]ethanone
SMILESCC(=O)C1=C(C)NC(=S)C(=C=N)C1c1cccc(Cl)c1
InChIInChI=1S/C15H13ClN2OS/c1-8-13(9(2)19)14(12(7-17)15(20)18-8)10-4-3-5-11(16)6-10/h3-6,14,17H,1-2H3,(H,18,20)
InChIKeyFNQFWHBPQFLDKC-UHFFFAOYSA-N
XLogP3.39
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22250345
[4-(3-chlorophenyl)-6-methyl-2-sulfanylidene-5-(trifluoromethoxycarbonyl)-1,4-dihydropyridin-3-ylidene]methylideneazanide;piperidin-1-ium
CID 135958603
5-(iminomethylidene)-4-(4-methoxyphenyl)-2-methyl-N-phenyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxamide
CID 176527269
4-(3-chlorophenyl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid
CID 19856729
methyl 4-amino-5-(3-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23800259
4-(3-chlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
CID 18318293
ethyl 4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13121170
3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19734465
(4R)-4-(3-chlorophenyl)-N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 27600976
(4S)-4-(3-chlorophenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1136533
3-O-ethyl 5-O-prop-2-enyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3042518
2-methylpropyl 4-(3-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4108549

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)-5-(iminomethylidene)-2-methyl-6-sulfanylidene-1,4-dihydropyridin-3-yl]ethanone?
The IUPAC name of 1-[4-(3-chlorophenyl)-5-(iminomethylidene)-2-methyl-6-sulfanylidene-1,4-dihydropyridin-3-yl]ethanone (CID 176518063) is 1-[4-(3-chlorophenyl)-5-(iminomethylidene)-2-methyl-6-sulfanylidene-1,4-dihydropyridin-3-yl]ethanone.
What is the SMILES notation for 1-[4-(3-chlorophenyl)-5-(iminomethylidene)-2-methyl-6-sulfanylidene-1,4-dihydropyridin-3-yl]ethanone?
The canonical SMILES for 1-[4-(3-chlorophenyl)-5-(iminomethylidene)-2-methyl-6-sulfanylidene-1,4-dihydropyridin-3-yl]ethanone is CC(=O)C1=C(C)NC(=S)C(=C=N)C1c1cccc(Cl)c1.
What is the InChIKey of 1-[4-(3-chlorophenyl)-5-(iminomethylidene)-2-methyl-6-sulfanylidene-1,4-dihydropyridin-3-yl]ethanone?
The InChIKey is FNQFWHBPQFLDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS/c1-8-13(9(2)19)14(12(7-17)15(20)18-8)10-4-3-5-11(16)6-10/h3-6,14,17H,1-2H3,(H,18,20).
What are the key properties of 1-[4-(3-chlorophenyl)-5-(iminomethylidene)-2-methyl-6-sulfanylidene-1,4-dihydropyridin-3-yl]ethanone?
1-[4-(3-chlorophenyl)-5-(iminomethylidene)-2-methyl-6-sulfanylidene-1,4-dihydropyridin-3-yl]ethanone has a molecular weight of 304.80 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)-5-(iminomethylidene)-2-methyl-6-sulfanylidene-1,4-dihydropyridin-3-yl]ethanone is sourced from PubChem (CID 176518063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).