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

C16H17BrN2OS — CID 1251386

IUPAC(5E)-2-(azepan-1-yl)-5-[(3-bromophenyl)methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCCCC2)S/C1=C/c1cccc(Br)c1
InChIInChI=1S/C16H17BrN2OS/c17-13-7-5-6-12(10-13)11-14-15(20)18-16(21-14)19-8-3-1-2-4-9-19/h5-7,10-11H,1-4,8-9H2/b14-11+
InChIKeyXNRLFVLEOPQBRD-SDNWHVSQSA-N
MW365.30 g/mol
LogP4.30
Rot. Bonds1

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

(5E)-2-(azepan-1-yl)-5-[(3-bromophenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 1251386) has the molecular formula C16H17BrN2OS and a molecular weight of 365.30 g/mol. Its IUPAC name is (5E)-2-(azepan-1-yl)-5-[(3-bromophenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-(azepan-1-yl)-5-[(3-bromophenyl)methylidene]-1,3-thiazol-4-one
PubChem CID1251386
Molecular FormulaC16H17BrN2OS
Molecular Weight365.30 g/mol
Exact Mass364.02
IUPAC Name(5E)-2-(azepan-1-yl)-5-[(3-bromophenyl)methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCCCC2)S/C1=C/c1cccc(Br)c1
InChIInChI=1S/C16H17BrN2OS/c17-13-7-5-6-12(10-13)11-14-15(20)18-16(21-14)19-8-3-1-2-4-9-19/h5-7,10-11H,1-4,8-9H2/b14-11+
InChIKeyXNRLFVLEOPQBRD-SDNWHVSQSA-N
XLogP4.30
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 54.30
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

(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
2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2878325
(5Z)-5-[(3-fluorophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 8815060
(5Z)-2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 873483
5-[(3-chlorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 4554214
5-[(3-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 2884017
5-[(3-bromophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
CID 611437
(5E)-2-(azepan-1-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 695230
(5E)-5-(pyridin-4-ylmethylidene)-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 17045298
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one
CID 795209
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 1346914
(5Z)-5-[(3,5-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 8815087

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(azepan-1-yl)-5-[(3-bromophenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-(azepan-1-yl)-5-[(3-bromophenyl)methylidene]-1,3-thiazol-4-one (CID 1251386) is (5E)-2-(azepan-1-yl)-5-[(3-bromophenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-(azepan-1-yl)-5-[(3-bromophenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-(azepan-1-yl)-5-[(3-bromophenyl)methylidene]-1,3-thiazol-4-one is O=C1N=C(N2CCCCCC2)S/C1=C/c1cccc(Br)c1.
What is the InChIKey of (5E)-2-(azepan-1-yl)-5-[(3-bromophenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is XNRLFVLEOPQBRD-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H17BrN2OS/c17-13-7-5-6-12(10-13)11-14-15(20)18-16(21-14)19-8-3-1-2-4-9-19/h5-7,10-11H,1-4,8-9H2/b14-11+.
What are the key properties of (5E)-2-(azepan-1-yl)-5-[(3-bromophenyl)methylidene]-1,3-thiazol-4-one?
(5E)-2-(azepan-1-yl)-5-[(3-bromophenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 365.30 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(azepan-1-yl)-5-[(3-bromophenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 1251386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).