1-cyclopropyl-4-(1,3-thiazol-4-ylmethylsulfamoyl)pyrrole-2-carboxylic acid

C12H13N3O4S2 — CID 63830799

IUPAC1-cyclopropyl-4-(1,3-thiazol-4-ylmethylsulfamoyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCc2cscn2)cn1C1CC1
InChIInChI=1S/C12H13N3O4S2/c16-12(17)11-3-10(5-15(11)9-1-2-9)21(18,19)14-4-8-6-20-7-13-8/h3,5-7,9,14H,1-2,4H2,(H,16,17)
InChIKeyKKFYVDWGLVKVAV-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.46
Rot. Bonds6

About 1-cyclopropyl-4-(1,3-thiazol-4-ylmethylsulfamoyl)pyrrole-2-carboxylic acid

1-cyclopropyl-4-(1,3-thiazol-4-ylmethylsulfamoyl)pyrrole-2-carboxylic acid (PubChem CID 63830799) has the molecular formula C12H13N3O4S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 1-cyclopropyl-4-(1,3-thiazol-4-ylmethylsulfamoyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-4-(1,3-thiazol-4-ylmethylsulfamoyl)pyrrole-2-carboxylic acid
PubChem CID63830799
Molecular FormulaC12H13N3O4S2
Molecular Weight327.39 g/mol
Exact Mass327.03
IUPAC Name1-cyclopropyl-4-(1,3-thiazol-4-ylmethylsulfamoyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCc2cscn2)cn1C1CC1
InChIInChI=1S/C12H13N3O4S2/c16-12(17)11-3-10(5-15(11)9-1-2-9)21(18,19)14-4-8-6-20-7-13-8/h3,5-7,9,14H,1-2,4H2,(H,16,17)
InChIKeyKKFYVDWGLVKVAV-UHFFFAOYSA-N
XLogP1.46
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-(1,3-thiazol-4-ylmethylsulfamoyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-cyclopropyl-4-(1,3-thiazol-4-ylmethylsulfamoyl)pyrrole-2-carboxylic acid (CID 63830799) is 1-cyclopropyl-4-(1,3-thiazol-4-ylmethylsulfamoyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-4-(1,3-thiazol-4-ylmethylsulfamoyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-4-(1,3-thiazol-4-ylmethylsulfamoyl)pyrrole-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)NCc2cscn2)cn1C1CC1.
What is the InChIKey of 1-cyclopropyl-4-(1,3-thiazol-4-ylmethylsulfamoyl)pyrrole-2-carboxylic acid?
The InChIKey is KKFYVDWGLVKVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S2/c16-12(17)11-3-10(5-15(11)9-1-2-9)21(18,19)14-4-8-6-20-7-13-8/h3,5-7,9,14H,1-2,4H2,(H,16,17).
What are the key properties of 1-cyclopropyl-4-(1,3-thiazol-4-ylmethylsulfamoyl)pyrrole-2-carboxylic acid?
1-cyclopropyl-4-(1,3-thiazol-4-ylmethylsulfamoyl)pyrrole-2-carboxylic acid has a molecular weight of 327.39 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-(1,3-thiazol-4-ylmethylsulfamoyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 63830799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).