1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propylpyrrolidine-3-carboxylic acid

C12H18N2O4S2 — CID 103414238

IUPAC1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(S(=O)(=O)c2cnc(C)s2)C1
InChIInChI=1S/C12H18N2O4S2/c1-3-4-12(11(15)16)5-6-14(8-12)20(17,18)10-7-13-9(2)19-10/h7H,3-6,8H2,1-2H3,(H,15,16)
InChIKeyOWXMXMUTPFJQCS-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.72
Rot. Bonds5

About 1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propylpyrrolidine-3-carboxylic acid

1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 103414238) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propylpyrrolidine-3-carboxylic acid
PubChem CID103414238
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(S(=O)(=O)c2cnc(C)s2)C1
InChIInChI=1S/C12H18N2O4S2/c1-3-4-12(11(15)16)5-6-14(8-12)20(17,18)10-7-13-9(2)19-10/h7H,3-6,8H2,1-2H3,(H,15,16)
InChIKeyOWXMXMUTPFJQCS-UHFFFAOYSA-N
XLogP1.72
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propylpyrrolidine-3-carboxylic acid (CID 103414238) is 1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(S(=O)(=O)c2cnc(C)s2)C1.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is OWXMXMUTPFJQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-3-4-12(11(15)16)5-6-14(8-12)20(17,18)10-7-13-9(2)19-10/h7H,3-6,8H2,1-2H3,(H,15,16).
What are the key properties of 1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propylpyrrolidine-3-carboxylic acid?
1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 318.42 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 103414238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).