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

C17H20N2O2S — CID 2878171

IUPAC2-(azepan-1-yl)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1ccccc1C=C1SC(N2CCCCCC2)=NC1=O
InChIInChI=1S/C17H20N2O2S/c1-21-14-9-5-4-8-13(14)12-15-16(20)18-17(22-15)19-10-6-2-3-7-11-19/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3
InChIKeyZVZQDPWCEYBBLY-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.54
Rot. Bonds2

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

2-(azepan-1-yl)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 2878171) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID2878171
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name2-(azepan-1-yl)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1ccccc1C=C1SC(N2CCCCCC2)=NC1=O
InChIInChI=1S/C17H20N2O2S/c1-21-14-9-5-4-8-13(14)12-15-16(20)18-17(22-15)19-10-6-2-3-7-11-19/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3
InChIKeyZVZQDPWCEYBBLY-UHFFFAOYSA-N
XLogP3.54
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(azepan-1-yl)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(5E)-2-piperidin-1-yl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 988958
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 1346914
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 700490
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 700488
2-(azepan-1-yl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazol-4-one
CID 2878351
(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 21369751
(5Z)-2-(4-phenylpiperazin-1-yl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 18850673
5-[(2,3-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 4087187
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 9247653
(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 936974

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-(azepan-1-yl)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 2878171) is 2-(azepan-1-yl)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-(azepan-1-yl)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-(azepan-1-yl)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazol-4-one is COc1ccccc1C=C1SC(N2CCCCCC2)=NC1=O.
What is the InChIKey of 2-(azepan-1-yl)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is ZVZQDPWCEYBBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-21-14-9-5-4-8-13(14)12-15-16(20)18-17(22-15)19-10-6-2-3-7-11-19/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3.
What are the key properties of 2-(azepan-1-yl)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
2-(azepan-1-yl)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 316.43 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2878171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).