(2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid

C10H13N3O5S2 — CID 88892655

IUPAC(2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)Nc1ncc(S(=O)(=O)N2CCC[C@H]2C(=O)O)s1
InChIInChI=1S/C10H13N3O5S2/c1-6(14)12-10-11-5-8(19-10)20(17,18)13-4-2-3-7(13)9(15)16/h5,7H,2-4H2,1H3,(H,15,16)(H,11,12,14)/t7-/m0/s1
InChIKeyPJKORVNWZWCRJW-ZETCQYMHSA-N
MW319.36 g/mol
LogP0.34
Rot. Bonds4

About (2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid (PubChem CID 88892655) has the molecular formula C10H13N3O5S2 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
PubChem CID88892655
Molecular FormulaC10H13N3O5S2
Molecular Weight319.36 g/mol
Exact Mass319.03
IUPAC Name(2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)Nc1ncc(S(=O)(=O)N2CCC[C@H]2C(=O)O)s1
InChIInChI=1S/C10H13N3O5S2/c1-6(14)12-10-11-5-8(19-10)20(17,18)13-4-2-3-7(13)9(15)16/h5,7H,2-4H2,1H3,(H,15,16)(H,11,12,14)/t7-/m0/s1
InChIKeyPJKORVNWZWCRJW-ZETCQYMHSA-N
XLogP0.34
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid (CID 88892655) is (2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid is CC(=O)Nc1ncc(S(=O)(=O)N2CCC[C@H]2C(=O)O)s1.
What is the InChIKey of (2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PJKORVNWZWCRJW-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13N3O5S2/c1-6(14)12-10-11-5-8(19-10)20(17,18)13-4-2-3-7(13)9(15)16/h5,7H,2-4H2,1H3,(H,15,16)(H,11,12,14)/t7-/m0/s1.
What are the key properties of (2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88892655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).