2-bromo-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide

C13H13BrN2O4S — CID 117087526

IUPAC2-bromo-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cc(NC(=O)c2csc(Br)n2)cc(OC)c1OC
InChIInChI=1S/C13H13BrN2O4S/c1-18-9-4-7(5-10(19-2)11(9)20-3)15-12(17)8-6-21-13(14)16-8/h4-6H,1-3H3,(H,15,17)
InChIKeyLFFMRABFKBOBBW-UHFFFAOYSA-N
MW373.23 g/mol
LogP3.18
Rot. Bonds5

About 2-bromo-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide

2-bromo-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 117087526) has the molecular formula C13H13BrN2O4S and a molecular weight of 373.23 g/mol. Its IUPAC name is 2-bromo-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID117087526
Molecular FormulaC13H13BrN2O4S
Molecular Weight373.23 g/mol
Exact Mass371.98
IUPAC Name2-bromo-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cc(NC(=O)c2csc(Br)n2)cc(OC)c1OC
InChIInChI=1S/C13H13BrN2O4S/c1-18-9-4-7(5-10(19-2)11(9)20-3)15-12(17)8-6-21-13(14)16-8/h4-6H,1-3H3,(H,15,17)
InChIKeyLFFMRABFKBOBBW-UHFFFAOYSA-N
XLogP3.18
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-N-(3,4,5-trimethoxyphenyl)thiophene-3-carboxamide
CID 43424437
N-(3,4,5-trimethoxyphenyl)quinoline-2-carboxamide
CID 17410358
2-(2,3-dimethoxyphenyl)-N-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 24671897
5-bromo-N-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
CID 1267701
7-bromo-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide
CID 39710609
3,5-dichloro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26102136
4-methoxy-N-(3,4,5-trimethoxyphenyl)benzamide
CID 4198373
5-bromo-2-iodo-N-(3,4,5-trimethoxyphenyl)benzamide
CID 34749976
2-methyl-4-propan-2-yl-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide
CID 110676464
2-(4-bromothiophen-2-yl)-N-(3,5-dimethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 52714960
N-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole-6-carboxamide
CID 2488235
2-(3,4-dimethoxyanilino)-N-(3-methylphenyl)-1,3-thiazole-4-carboxamide
CID 16955410

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-bromo-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide (CID 117087526) is 2-bromo-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-bromo-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-bromo-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide is COc1cc(NC(=O)c2csc(Br)n2)cc(OC)c1OC.
What is the InChIKey of 2-bromo-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is LFFMRABFKBOBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4S/c1-18-9-4-7(5-10(19-2)11(9)20-3)15-12(17)8-6-21-13(14)16-8/h4-6H,1-3H3,(H,15,17).
What are the key properties of 2-bromo-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide?
2-bromo-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 373.23 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 117087526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).