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

C14H20N4O4S2 — CID 136533100

IUPAC2-[[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1nn(CC(C)C)c(C)c1S(=O)(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C14H20N4O4S2/c1-8(2)6-18-10(4)13(9(3)17-18)24(21,22)15-5-12-16-11(7-23-12)14(19)20/h7-8,15H,5-6H2,1-4H3,(H,19,20)
InChIKeyRKIWQEMZCAVHHS-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.79
Rot. Bonds7

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

2-[[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 136533100) has the molecular formula C14H20N4O4S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID136533100
Molecular FormulaC14H20N4O4S2
Molecular Weight372.47 g/mol
Exact Mass372.09
IUPAC Name2-[[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1nn(CC(C)C)c(C)c1S(=O)(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C14H20N4O4S2/c1-8(2)6-18-10(4)13(9(3)17-18)24(21,22)15-5-12-16-11(7-23-12)14(19)20/h7-8,15H,5-6H2,1-4H3,(H,19,20)
InChIKeyRKIWQEMZCAVHHS-UHFFFAOYSA-N
XLogP1.79
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 136533100) is 2-[[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid is Cc1nn(CC(C)C)c(C)c1S(=O)(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RKIWQEMZCAVHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4S2/c1-8(2)6-18-10(4)13(9(3)17-18)24(21,22)15-5-12-16-11(7-23-12)14(19)20/h7-8,15H,5-6H2,1-4H3,(H,19,20).
What are the key properties of 2-[[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 372.47 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 136533100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).