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

C15H10BrNO2S2 — CID 55704837

IUPAC(5-bromothiophen-3-yl)methyl 2-phenyl-1,3-thiazole-4-carboxylate
SMILESO=C(OCc1csc(Br)c1)c1csc(-c2ccccc2)n1
InChIInChI=1S/C15H10BrNO2S2/c16-13-6-10(8-20-13)7-19-15(18)12-9-21-14(17-12)11-4-2-1-3-5-11/h1-6,8-9H,7H2
InChIKeyJEHUFURVUMNSOG-UHFFFAOYSA-N
MW380.29 g/mol
LogP4.99
Rot. Bonds4

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

(5-bromothiophen-3-yl)methyl 2-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 55704837) has the molecular formula C15H10BrNO2S2 and a molecular weight of 380.29 g/mol. Its IUPAC name is (5-bromothiophen-3-yl)methyl 2-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(5-bromothiophen-3-yl)methyl 2-phenyl-1,3-thiazole-4-carboxylate
PubChem CID55704837
Molecular FormulaC15H10BrNO2S2
Molecular Weight380.29 g/mol
Exact Mass378.93
IUPAC Name(5-bromothiophen-3-yl)methyl 2-phenyl-1,3-thiazole-4-carboxylate
SMILESO=C(OCc1csc(Br)c1)c1csc(-c2ccccc2)n1
InChIInChI=1S/C15H10BrNO2S2/c16-13-6-10(8-20-13)7-19-15(18)12-9-21-14(17-12)11-4-2-1-3-5-11/h1-6,8-9H,7H2
InChIKeyJEHUFURVUMNSOG-UHFFFAOYSA-N
XLogP4.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,5-dimethoxyphenyl)methyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 8542842
(5-bromothiophen-3-yl)methyl 2-phenylacetate
CID 55704898
(2-bromophenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135775
ethyl 2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 51205241
(3-chlorophenyl)methyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 46659444
benzyl 2-iodo-1,3-thiazole-4-carboxylate
CID 167095055
cyclohexyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 60599245
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 55507798
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 55394641
[2-(cycloheptylamino)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 39967473
oxan-2-ylmethyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 60599251
[3-(2-amino-2-oxoethoxy)phenyl]methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 86863260

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-3-yl)methyl 2-phenyl-1,3-thiazole-4-carboxylate?
The IUPAC name of (5-bromothiophen-3-yl)methyl 2-phenyl-1,3-thiazole-4-carboxylate (CID 55704837) is (5-bromothiophen-3-yl)methyl 2-phenyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (5-bromothiophen-3-yl)methyl 2-phenyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for (5-bromothiophen-3-yl)methyl 2-phenyl-1,3-thiazole-4-carboxylate is O=C(OCc1csc(Br)c1)c1csc(-c2ccccc2)n1.
What is the InChIKey of (5-bromothiophen-3-yl)methyl 2-phenyl-1,3-thiazole-4-carboxylate?
The InChIKey is JEHUFURVUMNSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO2S2/c16-13-6-10(8-20-13)7-19-15(18)12-9-21-14(17-12)11-4-2-1-3-5-11/h1-6,8-9H,7H2.
What are the key properties of (5-bromothiophen-3-yl)methyl 2-phenyl-1,3-thiazole-4-carboxylate?
(5-bromothiophen-3-yl)methyl 2-phenyl-1,3-thiazole-4-carboxylate has a molecular weight of 380.29 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-3-yl)methyl 2-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55704837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).