4-[(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid

C17H14N4O4S2 — CID 39992764

IUPAC4-[(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(S(=O)(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1C(=O)O
InChIInChI=1S/C17H14N4O4S2/c1-20-9-13(8-15(20)16(22)23)27(24,25)19-12-4-2-11(3-5-12)14-10-21-6-7-26-17(21)18-14/h2-10,19H,1H3,(H,22,23)
InChIKeyWNWDQADTRVCEJK-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.90
Rot. Bonds5

About 4-[(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid

4-[(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid (PubChem CID 39992764) has the molecular formula C17H14N4O4S2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-[(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
PubChem CID39992764
Molecular FormulaC17H14N4O4S2
Molecular Weight402.46 g/mol
Exact Mass402.05
IUPAC Name4-[(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(S(=O)(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1C(=O)O
InChIInChI=1S/C17H14N4O4S2/c1-20-9-13(8-15(20)16(22)23)27(24,25)19-12-4-2-11(3-5-12)14-10-21-6-7-26-17(21)18-14/h2-10,19H,1H3,(H,22,23)
InChIKeyWNWDQADTRVCEJK-UHFFFAOYSA-N
XLogP2.90
TPSA105.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid (CID 39992764) is 4-[(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid is Cn1cc(S(=O)(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1C(=O)O.
What is the InChIKey of 4-[(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is WNWDQADTRVCEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S2/c1-20-9-13(8-15(20)16(22)23)27(24,25)19-12-4-2-11(3-5-12)14-10-21-6-7-26-17(21)18-14/h2-10,19H,1H3,(H,22,23).
What are the key properties of 4-[(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid?
4-[(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 402.46 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 39992764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).