(4-bromophenyl)-[2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazol-5-yl]methanone

C14H13BrN2OS — CID 139217328

IUPAC(4-bromophenyl)-[2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazol-5-yl]methanone
SMILESCN(C)/C=C/c1ncc(C(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C14H13BrN2OS/c1-17(2)8-7-13-16-9-12(19-13)14(18)10-3-5-11(15)6-4-10/h3-9H,1-2H3/b8-7+
InChIKeyYLKRRDHGAQOPBC-BQYQJAHWSA-N
MW337.24 g/mol
LogP3.67
Rot. Bonds4

About (4-bromophenyl)-[2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazol-5-yl]methanone

(4-bromophenyl)-[2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazol-5-yl]methanone (PubChem CID 139217328) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is (4-bromophenyl)-[2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazol-5-yl]methanone
PubChem CID139217328
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC Name(4-bromophenyl)-[2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazol-5-yl]methanone
SMILESCN(C)/C=C/c1ncc(C(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C14H13BrN2OS/c1-17(2)8-7-13-16-9-12(19-13)14(18)10-3-5-11(15)6-4-10/h3-9H,1-2H3/b8-7+
InChIKeyYLKRRDHGAQOPBC-BQYQJAHWSA-N
XLogP3.67
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-bromophenyl)-[2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazol-5-yl]methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazol-5-yl]methanone?
The IUPAC name of (4-bromophenyl)-[2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazol-5-yl]methanone (CID 139217328) is (4-bromophenyl)-[2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazol-5-yl]methanone is CN(C)/C=C/c1ncc(C(=O)c2ccc(Br)cc2)s1.
What is the InChIKey of (4-bromophenyl)-[2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazol-5-yl]methanone?
The InChIKey is YLKRRDHGAQOPBC-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c1-17(2)8-7-13-16-9-12(19-13)14(18)10-3-5-11(15)6-4-10/h3-9H,1-2H3/b8-7+.
What are the key properties of (4-bromophenyl)-[2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazol-5-yl]methanone?
(4-bromophenyl)-[2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazol-5-yl]methanone has a molecular weight of 337.24 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 139217328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).