1-[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]azepan-4-one

C16H14Cl2N2O2S — CID 58924942

IUPAC1-[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]azepan-4-one
SMILESO=C1CCCN(C(=O)c2csc(-c3cccc(Cl)c3Cl)n2)CC1
InChIInChI=1S/C16H14Cl2N2O2S/c17-12-5-1-4-11(14(12)18)15-19-13(9-23-15)16(22)20-7-2-3-10(21)6-8-20/h1,4-5,9H,2-3,6-8H2
InChIKeyKRLLFGAPELNKHG-UHFFFAOYSA-N
MW369.27 g/mol
LogP4.31
Rot. Bonds2

About 1-[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]azepan-4-one

1-[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]azepan-4-one (PubChem CID 58924942) has the molecular formula C16H14Cl2N2O2S and a molecular weight of 369.27 g/mol. Its IUPAC name is 1-[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]azepan-4-one.

Molecular Properties

Compound Name1-[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]azepan-4-one
PubChem CID58924942
Molecular FormulaC16H14Cl2N2O2S
Molecular Weight369.27 g/mol
Exact Mass368.02
IUPAC Name1-[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]azepan-4-one
SMILESO=C1CCCN(C(=O)c2csc(-c3cccc(Cl)c3Cl)n2)CC1
InChIInChI=1S/C16H14Cl2N2O2S/c17-12-5-1-4-11(14(12)18)15-19-13(9-23-15)16(22)20-7-2-3-10(21)6-8-20/h1,4-5,9H,2-3,6-8H2
InChIKeyKRLLFGAPELNKHG-UHFFFAOYSA-N
XLogP4.31
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,3-dichlorophenyl)-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone
CID 58924813
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401434
1-[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119166630
1-(2-chlorobenzoyl)azepan-4-one
CID 84581173
[2-(2,3-dichlorophenyl)-1,3-thiazol-4-yl]-(2-propylpiperidin-1-yl)methanone
CID 58924946
[2-(4-methylphenyl)-1,3-thiazol-4-yl]-piperidin-1-ylmethanone
CID 17474442
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanone
CID 86885094
[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119416065
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645704
2-(2,3-dichlorophenyl)-1,3-thiazole-4-carboxamide;(4R,7S)-tricyclo[5.1.0.02,4]octane
CID 158555403
[6-(2-chlorophenyl)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 58211047
[4-(2-chloroanilino)piperidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 52836323

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]azepan-4-one?
The IUPAC name of 1-[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]azepan-4-one (CID 58924942) is 1-[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]azepan-4-one.
What is the SMILES notation for 1-[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]azepan-4-one?
The canonical SMILES for 1-[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]azepan-4-one is O=C1CCCN(C(=O)c2csc(-c3cccc(Cl)c3Cl)n2)CC1.
What is the InChIKey of 1-[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]azepan-4-one?
The InChIKey is KRLLFGAPELNKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O2S/c17-12-5-1-4-11(14(12)18)15-19-13(9-23-15)16(22)20-7-2-3-10(21)6-8-20/h1,4-5,9H,2-3,6-8H2.
What are the key properties of 1-[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]azepan-4-one?
1-[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]azepan-4-one has a molecular weight of 369.27 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]azepan-4-one is sourced from PubChem (CID 58924942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).