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

C18H22N2O3S — CID 755386

IUPAC(5Z)-2-(azepan-1-yl)-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1ccc(OC)c(/C=C2\SC(N3CCCCCC3)=NC2=O)c1
InChIInChI=1S/C18H22N2O3S/c1-22-14-7-8-15(23-2)13(11-14)12-16-17(21)19-18(24-16)20-9-5-3-4-6-10-20/h7-8,11-12H,3-6,9-10H2,1-2H3/b16-12-
InChIKeyUXGBQDVDWBPQQY-VBKFSLOCSA-N
MW346.45 g/mol
LogP3.55
Rot. Bonds3

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

(5Z)-2-(azepan-1-yl)-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 755386) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is (5Z)-2-(azepan-1-yl)-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-(azepan-1-yl)-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID755386
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name(5Z)-2-(azepan-1-yl)-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1ccc(OC)c(/C=C2\SC(N3CCCCCC3)=NC2=O)c1
InChIInChI=1S/C18H22N2O3S/c1-22-14-7-8-15(23-2)13(11-14)12-16-17(21)19-18(24-16)20-9-5-3-4-6-10-20/h7-8,11-12H,3-6,9-10H2,1-2H3/b16-12-
InChIKeyUXGBQDVDWBPQQY-VBKFSLOCSA-N
XLogP3.55
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(azepan-1-yl)-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-(azepan-1-yl)-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 755386) is (5Z)-2-(azepan-1-yl)-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-(azepan-1-yl)-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-(azepan-1-yl)-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one is COc1ccc(OC)c(/C=C2\SC(N3CCCCCC3)=NC2=O)c1.
What is the InChIKey of (5Z)-2-(azepan-1-yl)-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is UXGBQDVDWBPQQY-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-22-14-7-8-15(23-2)13(11-14)12-16-17(21)19-18(24-16)20-9-5-3-4-6-10-20/h7-8,11-12H,3-6,9-10H2,1-2H3/b16-12-.
What are the key properties of (5Z)-2-(azepan-1-yl)-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-(azepan-1-yl)-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 346.45 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(azepan-1-yl)-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 755386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).