4-bromo-N-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)benzamide

C17H13BrN2OS — CID 71528576

IUPAC4-bromo-N-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)benzamide
SMILESCn1c(-c2ccccc2)cs/c1=N\C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2OS/c1-20-15(12-5-3-2-4-6-12)11-22-17(20)19-16(21)13-7-9-14(18)10-8-13/h2-11H,1H3/b19-17-
InChIKeyIQVCLSMVPRAAFB-ZPHPHTNESA-N
MW373.28 g/mol
LogP4.26
Rot. Bonds2

About 4-bromo-N-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)benzamide

4-bromo-N-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)benzamide (PubChem CID 71528576) has the molecular formula C17H13BrN2OS and a molecular weight of 373.28 g/mol. Its IUPAC name is 4-bromo-N-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-bromo-N-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)benzamide
PubChem CID71528576
Molecular FormulaC17H13BrN2OS
Molecular Weight373.28 g/mol
Exact Mass371.99
IUPAC Name4-bromo-N-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)benzamide
SMILESCn1c(-c2ccccc2)cs/c1=N\C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2OS/c1-20-15(12-5-3-2-4-6-12)11-22-17(20)19-16(21)13-7-9-14(18)10-8-13/h2-11H,1H3/b19-17-
InChIKeyIQVCLSMVPRAAFB-ZPHPHTNESA-N
XLogP4.26
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethyl-2-thiazolylidene)benzamide
CID 900891
N-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)benzamide
CID 12514894
N-(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)benzamide
CID 73669182
N-[4-(3-bromophenyl)-3-methyl-1,3-thiazol-2-ylidene]benzamide
CID 73669677
N-[4-(4-bromophenyl)-3-methyl-1,3-thiazol-2-ylidene]benzamide
CID 73669678
N-[4-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1,3-thiazol-2-ylidene]benzamide
CID 73669851
N-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)benzamide
CID 73669853
N-[4-(4-fluorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]benzamide
CID 73669854
N-(4-phenyl-3-propyl-1,3-thiazol-2-ylidene)benzamide
CID 102273912
Benzamide, 4-bromo-N-(4,5-dihydro-2-thiazolyl)-
CID 924606
4-bromo-N-(5-tert-butyl-3-(cyclopropylmethyl)-4-methylthiazol-2(3H)-ylidene)benzamide
CID 53322289
N-(4-phenyl-3-prop-2-ynyl-1,3-thiazol-2-ylidene)benzamide
CID 118389687

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)benzamide?
The IUPAC name of 4-bromo-N-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)benzamide (CID 71528576) is 4-bromo-N-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-bromo-N-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)benzamide?
The canonical SMILES for 4-bromo-N-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)benzamide is Cn1c(-c2ccccc2)cs/c1=N\C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)benzamide?
The InChIKey is IQVCLSMVPRAAFB-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H13BrN2OS/c1-20-15(12-5-3-2-4-6-12)11-22-17(20)19-16(21)13-7-9-14(18)10-8-13/h2-11H,1H3/b19-17-.
What are the key properties of 4-bromo-N-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)benzamide?
4-bromo-N-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)benzamide has a molecular weight of 373.28 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)benzamide is sourced from PubChem (CID 71528576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).