(4S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid

C9H13N3O4S2 — CID 28784512

IUPAC(4S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CSC[C@@H]1C(=O)O
InChIInChI=1S/C9H13N3O4S2/c1-5-8(6(2)11-10-5)18(15,16)12-4-17-3-7(12)9(13)14/h7H,3-4H2,1-2H3,(H,10,11)(H,13,14)/t7-/m1/s1
InChIKeyVOKKBCXTNCPVDD-SSDOTTSWSA-N
MW291.35 g/mol
LogP0.17
Rot. Bonds3

About (4S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid

(4S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 28784512) has the molecular formula C9H13N3O4S2 and a molecular weight of 291.35 g/mol. Its IUPAC name is (4S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID28784512
Molecular FormulaC9H13N3O4S2
Molecular Weight291.35 g/mol
Exact Mass291.03
IUPAC Name(4S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CSC[C@@H]1C(=O)O
InChIInChI=1S/C9H13N3O4S2/c1-5-8(6(2)11-10-5)18(15,16)12-4-17-3-7(12)9(13)14/h7H,3-4H2,1-2H3,(H,10,11)(H,13,14)/t7-/m1/s1
InChIKeyVOKKBCXTNCPVDD-SSDOTTSWSA-N
XLogP0.17
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid (CID 28784512) is (4S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid is Cc1n[nH]c(C)c1S(=O)(=O)N1CSC[C@@H]1C(=O)O.
What is the InChIKey of (4S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is VOKKBCXTNCPVDD-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H13N3O4S2/c1-5-8(6(2)11-10-5)18(15,16)12-4-17-3-7(12)9(13)14/h7H,3-4H2,1-2H3,(H,10,11)(H,13,14)/t7-/m1/s1.
What are the key properties of (4S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid?
(4S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 28784512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).