5-propylsulfonyl-1,3-thiazole-2-carboxylic acid

C7H9NO4S2 — CID 176706574

IUPAC5-propylsulfonyl-1,3-thiazole-2-carboxylic acid
SMILESCCCS(=O)(=O)c1cnc(C(=O)O)s1
InChIInChI=1S/C7H9NO4S2/c1-2-3-14(11,12)5-4-8-6(13-5)7(9)10/h4H,2-3H2,1H3,(H,9,10)
InChIKeyQNXPEEVRFKVDBK-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.02
Rot. Bonds4

About 5-propylsulfonyl-1,3-thiazole-2-carboxylic acid

5-propylsulfonyl-1,3-thiazole-2-carboxylic acid (PubChem CID 176706574) has the molecular formula C7H9NO4S2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 5-propylsulfonyl-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-propylsulfonyl-1,3-thiazole-2-carboxylic acid
PubChem CID176706574
Molecular FormulaC7H9NO4S2
Molecular Weight235.29 g/mol
Exact Mass235.00
IUPAC Name5-propylsulfonyl-1,3-thiazole-2-carboxylic acid
SMILESCCCS(=O)(=O)c1cnc(C(=O)O)s1
InChIInChI=1S/C7H9NO4S2/c1-2-3-14(11,12)5-4-8-6(13-5)7(9)10/h4H,2-3H2,1H3,(H,9,10)
InChIKeyQNXPEEVRFKVDBK-UHFFFAOYSA-N
XLogP1.02
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-propylsulfonyl-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 5-propylsulfonyl-1,3-thiazole-2-carboxylic acid (CID 176706574) is 5-propylsulfonyl-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 5-propylsulfonyl-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 5-propylsulfonyl-1,3-thiazole-2-carboxylic acid is CCCS(=O)(=O)c1cnc(C(=O)O)s1.
What is the InChIKey of 5-propylsulfonyl-1,3-thiazole-2-carboxylic acid?
The InChIKey is QNXPEEVRFKVDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S2/c1-2-3-14(11,12)5-4-8-6(13-5)7(9)10/h4H,2-3H2,1H3,(H,9,10).
What are the key properties of 5-propylsulfonyl-1,3-thiazole-2-carboxylic acid?
5-propylsulfonyl-1,3-thiazole-2-carboxylic acid has a molecular weight of 235.29 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propylsulfonyl-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 176706574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).