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

C9H7BrN2O4S3 — CID 61458183

IUPAC5-[(3-bromothiophen-2-yl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NS(=O)(=O)c2sccc2Br)c1C(=O)O
InChIInChI=1S/C9H7BrN2O4S3/c1-4-6(8(13)14)7(18-11-4)12-19(15,16)9-5(10)2-3-17-9/h2-3,12H,1H3,(H,13,14)
InChIKeyZRNGYNOOJZPOQZ-UHFFFAOYSA-N
MW383.27 g/mol
LogP2.77
Rot. Bonds4

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

5-[(3-bromothiophen-2-yl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 61458183) has the molecular formula C9H7BrN2O4S3 and a molecular weight of 383.27 g/mol. Its IUPAC name is 5-[(3-bromothiophen-2-yl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-bromothiophen-2-yl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID61458183
Molecular FormulaC9H7BrN2O4S3
Molecular Weight383.27 g/mol
Exact Mass381.88
IUPAC Name5-[(3-bromothiophen-2-yl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NS(=O)(=O)c2sccc2Br)c1C(=O)O
InChIInChI=1S/C9H7BrN2O4S3/c1-4-6(8(13)14)7(18-11-4)12-19(15,16)9-5(10)2-3-17-9/h2-3,12H,1H3,(H,13,14)
InChIKeyZRNGYNOOJZPOQZ-UHFFFAOYSA-N
XLogP2.77
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromothiophen-2-yl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(3-bromothiophen-2-yl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 61458183) is 5-[(3-bromothiophen-2-yl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-bromothiophen-2-yl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-bromothiophen-2-yl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NS(=O)(=O)c2sccc2Br)c1C(=O)O.
What is the InChIKey of 5-[(3-bromothiophen-2-yl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is ZRNGYNOOJZPOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O4S3/c1-4-6(8(13)14)7(18-11-4)12-19(15,16)9-5(10)2-3-17-9/h2-3,12H,1H3,(H,13,14).
What are the key properties of 5-[(3-bromothiophen-2-yl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(3-bromothiophen-2-yl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 383.27 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromothiophen-2-yl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 61458183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).