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

C12H18N2O4S2 — CID 106982941

IUPAC1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1ncc(S(=O)(=O)N2CCC(C(=O)O)(C(C)C)C2)s1
InChIInChI=1S/C12H18N2O4S2/c1-8(2)12(11(15)16)4-5-14(7-12)20(17,18)10-6-13-9(3)19-10/h6,8H,4-5,7H2,1-3H3,(H,15,16)
InChIKeyFZRQUOQLWQXEEA-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.57
Rot. Bonds4

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

1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106982941) 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-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106982941
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1ncc(S(=O)(=O)N2CCC(C(=O)O)(C(C)C)C2)s1
InChIInChI=1S/C12H18N2O4S2/c1-8(2)12(11(15)16)4-5-14(7-12)20(17,18)10-6-13-9(3)19-10/h6,8H,4-5,7H2,1-3H3,(H,15,16)
InChIKeyFZRQUOQLWQXEEA-UHFFFAOYSA-N
XLogP1.57
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromothiophen-2-yl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982946
1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982909
7-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-1,4-dioxa-7-azaspiro[4.4]nonane
CID 131020159
[3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]pyrrolidin-3-yl]methanamine
CID 120778216
1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-4-carboxylic acid
CID 103862581
(3aS,6aR)-2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679506
(3R,4S)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-3,4-diol
CID 104600170
2-[3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]azetidin-3-yl]oxyacetic acid
CID 103414427
5-(3-chloropyrrolidin-1-yl)sulfonyl-2-methyl-1,3-thiazole
CID 103415890
N'-hydroxy-4-methylsulfanyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-4-carboximidamide
CID 103415739
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983073
3-propan-2-yl-1-(1,2,4-thiadiazol-5-yl)pyrrolidine-3-carboxylic acid
CID 106983023

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106982941) is 1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is Cc1ncc(S(=O)(=O)N2CCC(C(=O)O)(C(C)C)C2)s1.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is FZRQUOQLWQXEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-8(2)12(11(15)16)4-5-14(7-12)20(17,18)10-6-13-9(3)19-10/h6,8H,4-5,7H2,1-3H3,(H,15,16).
What are the key properties of 1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 318.42 g/mol, XLogP of 1.57, 4 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-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106982941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).