5-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

C13H11BrN2O3S2 — CID 79397482

IUPAC5-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)C=Cc2ccc(Br)s2)c1C(=O)O
InChIInChI=1S/C13H11BrN2O3S2/c1-7-11(13(18)19)12(21-15-7)16(2)10(17)6-4-8-3-5-9(14)20-8/h3-6H,1-2H3,(H,18,19)
InChIKeyMACYSXKPJOZHFG-UHFFFAOYSA-N
MW387.28 g/mol
LogP3.65
Rot. Bonds4

About 5-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

5-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79397482) has the molecular formula C13H11BrN2O3S2 and a molecular weight of 387.28 g/mol. Its IUPAC name is 5-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79397482
Molecular FormulaC13H11BrN2O3S2
Molecular Weight387.28 g/mol
Exact Mass385.94
IUPAC Name5-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)C=Cc2ccc(Br)s2)c1C(=O)O
InChIInChI=1S/C13H11BrN2O3S2/c1-7-11(13(18)19)12(21-15-7)16(2)10(17)6-4-8-3-5-9(14)20-8/h3-6H,1-2H3,(H,18,19)
InChIKeyMACYSXKPJOZHFG-UHFFFAOYSA-N
XLogP3.65
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79397482) is 5-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)C=Cc2ccc(Br)s2)c1C(=O)O.
What is the InChIKey of 5-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is MACYSXKPJOZHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3S2/c1-7-11(13(18)19)12(21-15-7)16(2)10(17)6-4-8-3-5-9(14)20-8/h3-6H,1-2H3,(H,18,19).
What are the key properties of 5-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 387.28 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79397482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).