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

C17H20N2O2S — CID 676196

IUPAC(5Z)-2-(azepan-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1ccc(/C=C2\SC(N3CCCCCC3)=NC2=O)cc1
InChIInChI=1S/C17H20N2O2S/c1-21-14-8-6-13(7-9-14)12-15-16(20)18-17(22-15)19-10-4-2-3-5-11-19/h6-9,12H,2-5,10-11H2,1H3/b15-12-
InChIKeyXVNIREYOHAWVPY-QINSGFPZSA-N
MW316.43 g/mol
LogP3.54
Rot. Bonds2

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

(5Z)-2-(azepan-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 676196) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is (5Z)-2-(azepan-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-(azepan-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID676196
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name(5Z)-2-(azepan-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1ccc(/C=C2\SC(N3CCCCCC3)=NC2=O)cc1
InChIInChI=1S/C17H20N2O2S/c1-21-14-8-6-13(7-9-14)12-15-16(20)18-17(22-15)19-10-4-2-3-5-11-19/h6-9,12H,2-5,10-11H2,1H3/b15-12-
InChIKeyXVNIREYOHAWVPY-QINSGFPZSA-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'}

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Related Compounds

(5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 2222668
(5Z)-5-[(3,5-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 8815087
(5Z)-2-(azepan-1-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 780915
5-[(3-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 2884017
(5E)-2-(azepan-1-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 695230
(5Z)-2-(azepan-1-yl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazol-4-one
CID 704656
(5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-naphthalen-1-ylpiperazin-1-yl)-1,3-thiazol-4-one
CID 1346096
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 700488
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 700490
(5E)-5-[(4-heptoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 17045284
(5E)-5-[(4-methoxyphenyl)methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 18590156
(5E)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 19614175

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(azepan-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-(azepan-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 676196) is (5Z)-2-(azepan-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-(azepan-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-(azepan-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one is COc1ccc(/C=C2\SC(N3CCCCCC3)=NC2=O)cc1.
What is the InChIKey of (5Z)-2-(azepan-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is XVNIREYOHAWVPY-QINSGFPZSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-21-14-8-6-13(7-9-14)12-15-16(20)18-17(22-15)19-10-4-2-3-5-11-19/h6-9,12H,2-5,10-11H2,1H3/b15-12-.
What are the key properties of (5Z)-2-(azepan-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-(azepan-1-yl)-5-[(4-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 (5Z)-2-(azepan-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 676196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).