2-(azepan-1-yl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazol-4-one

C16H17ClN2OS — CID 2878351

IUPAC2-(azepan-1-yl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCCCC2)SC1=Cc1ccccc1Cl
InChIInChI=1S/C16H17ClN2OS/c17-13-8-4-3-7-12(13)11-14-15(20)18-16(21-14)19-9-5-1-2-6-10-19/h3-4,7-8,11H,1-2,5-6,9-10H2
InChIKeyBDLPNOJYLRKEPA-UHFFFAOYSA-N
MW320.85 g/mol
LogP4.19
Rot. Bonds1

About 2-(azepan-1-yl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazol-4-one

2-(azepan-1-yl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 2878351) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazol-4-one
PubChem CID2878351
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name2-(azepan-1-yl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCCCC2)SC1=Cc1ccccc1Cl
InChIInChI=1S/C16H17ClN2OS/c17-13-8-4-3-7-12(13)11-14-15(20)18-16(21-14)19-9-5-1-2-6-10-19/h3-4,7-8,11H,1-2,5-6,9-10H2
InChIKeyBDLPNOJYLRKEPA-UHFFFAOYSA-N
XLogP4.19
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(2-chloro-4-phenoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 51065871
2-(azepan-1-yl)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2878171
(5Z)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one
CID 17045291
(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 706516
2-(azepan-1-yl)-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3126404
(5Z)-5-[[3-[(Z)-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 30230258
5-[(3-chlorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 4554214
(5Z)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 70951027
(5Z)-5-[(2,4-dimethylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 8815074
(5Z)-5-[(5-methylthiophen-2-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 9247657
(5Z)-5-(furan-2-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one
CID 2055469
(5E)-2-(azepan-1-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 695230

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-(azepan-1-yl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazol-4-one (CID 2878351) is 2-(azepan-1-yl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-(azepan-1-yl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-(azepan-1-yl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazol-4-one is O=C1N=C(N2CCCCCC2)SC1=Cc1ccccc1Cl.
What is the InChIKey of 2-(azepan-1-yl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is BDLPNOJYLRKEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c17-13-8-4-3-7-12(13)11-14-15(20)18-16(21-14)19-9-5-1-2-6-10-19/h3-4,7-8,11H,1-2,5-6,9-10H2.
What are the key properties of 2-(azepan-1-yl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazol-4-one?
2-(azepan-1-yl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 320.85 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2878351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).