(2-bromophenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate

C17H12BrNO2S — CID 43854679

IUPAC(2-bromophenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate
SMILESCc1nc(C(=O)Oc2ccccc2Br)c(-c2ccccc2)s1
InChIInChI=1S/C17H12BrNO2S/c1-11-19-15(16(22-11)12-7-3-2-4-8-12)17(20)21-14-10-6-5-9-13(14)18/h2-10H,1H3
InChIKeyMKVLUROXWBXXDB-UHFFFAOYSA-N
MW374.26 g/mol
LogP5.10
Rot. Bonds3

About (2-bromophenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate

(2-bromophenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 43854679) has the molecular formula C17H12BrNO2S and a molecular weight of 374.26 g/mol. Its IUPAC name is (2-bromophenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(2-bromophenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate
PubChem CID43854679
Molecular FormulaC17H12BrNO2S
Molecular Weight374.26 g/mol
Exact Mass372.98
IUPAC Name(2-bromophenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate
SMILESCc1nc(C(=O)Oc2ccccc2Br)c(-c2ccccc2)s1
InChIInChI=1S/C17H12BrNO2S/c1-11-19-15(16(22-11)12-7-3-2-4-8-12)17(20)21-14-10-6-5-9-13(14)18/h2-10H,1H3
InChIKeyMKVLUROXWBXXDB-UHFFFAOYSA-N
XLogP5.10
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.26
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate;hydrochloride
CID 112758002
4-bromo-2-methyl-5-phenyl-1,3-thiazole
CID 86189921
[(2S)-pent-4-yn-2-yl] 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate
CID 97342349
(5-methyl-1,3-oxazol-2-yl)methyl 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate
CID 75448900
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 110648795
N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 68727128
S-(4-methylphenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carbothioate
CID 43854669
ethyl 2,5-diphenyl-1,3-thiazole-4-carboxylate
CID 11001366
methyl 5-(3-bromothiophen-2-yl)-2-methyl-1,3-thiazole-4-carboxylate
CID 106510688
ethyl 2-[(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]benzoate
CID 110651262
methyl 2-bromo-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 66844651
(2-bromophenyl) 1H-imidazole-2-carboxylate
CID 141157563

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate?
The IUPAC name of (2-bromophenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate (CID 43854679) is (2-bromophenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (2-bromophenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for (2-bromophenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate is Cc1nc(C(=O)Oc2ccccc2Br)c(-c2ccccc2)s1.
What is the InChIKey of (2-bromophenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate?
The InChIKey is MKVLUROXWBXXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO2S/c1-11-19-15(16(22-11)12-7-3-2-4-8-12)17(20)21-14-10-6-5-9-13(14)18/h2-10H,1H3.
What are the key properties of (2-bromophenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate?
(2-bromophenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate has a molecular weight of 374.26 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl) 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 43854679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).