6-[(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]pyridine-2-carbonyl chloride

C16H11Cl2N3O2S — CID 3339479

IUPAC6-[(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]pyridine-2-carbonyl chloride
SMILESCCn1/c(=N/C(=O)c2cccc(C(=O)Cl)n2)sc2cc(Cl)ccc21
InChIInChI=1S/C16H11Cl2N3O2S/c1-2-21-12-7-6-9(17)8-13(12)24-16(21)20-15(23)11-5-3-4-10(19-11)14(18)22/h3-8H,2H2,1H3/b20-16-
InChIKeyOAKPFUFEQZZQNL-SILNSSARSA-N
MW380.26 g/mol
LogP3.89
Rot. Bonds3

About 6-[(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]pyridine-2-carbonyl chloride

6-[(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]pyridine-2-carbonyl chloride (PubChem CID 3339479) has the molecular formula C16H11Cl2N3O2S and a molecular weight of 380.26 g/mol. Its IUPAC name is 6-[(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]pyridine-2-carbonyl chloride.

Molecular Properties

Compound Name6-[(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]pyridine-2-carbonyl chloride
PubChem CID3339479
Molecular FormulaC16H11Cl2N3O2S
Molecular Weight380.26 g/mol
Exact Mass378.99
IUPAC Name6-[(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]pyridine-2-carbonyl chloride
SMILESCCn1/c(=N/C(=O)c2cccc(C(=O)Cl)n2)sc2cc(Cl)ccc21
InChIInChI=1S/C16H11Cl2N3O2S/c1-2-21-12-7-6-9(17)8-13(12)24-16(21)20-15(23)11-5-3-4-10(19-11)14(18)22/h3-8H,2H2,1H3/b20-16-
InChIKeyOAKPFUFEQZZQNL-SILNSSARSA-N
XLogP3.89
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
CID 4186877
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 3453349
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide
CID 5185835
N,N'-bis(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)decanediamide
CID 4289489
methyl 2-(2,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4638675
3-chloro-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047892
methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4131727
2,5-dichloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 5142129
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide
CID 2104924
2,5-dichloro-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4189411
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 3462020
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
CID 3450724

Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]pyridine-2-carbonyl chloride?
The IUPAC name of 6-[(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]pyridine-2-carbonyl chloride (CID 3339479) is 6-[(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]pyridine-2-carbonyl chloride.
What is the SMILES notation for 6-[(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]pyridine-2-carbonyl chloride?
The canonical SMILES for 6-[(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]pyridine-2-carbonyl chloride is CCn1/c(=N/C(=O)c2cccc(C(=O)Cl)n2)sc2cc(Cl)ccc21.
What is the InChIKey of 6-[(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]pyridine-2-carbonyl chloride?
The InChIKey is OAKPFUFEQZZQNL-SILNSSARSA-N. The full InChI is InChI=1S/C16H11Cl2N3O2S/c1-2-21-12-7-6-9(17)8-13(12)24-16(21)20-15(23)11-5-3-4-10(19-11)14(18)22/h3-8H,2H2,1H3/b20-16-.
What are the key properties of 6-[(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]pyridine-2-carbonyl chloride?
6-[(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]pyridine-2-carbonyl chloride has a molecular weight of 380.26 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]pyridine-2-carbonyl chloride is sourced from PubChem (CID 3339479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).