(3S)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxopyrrolidine-3-carboxylic acid

C11H15N3O3S2 — CID 95129544

IUPAC(3S)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1nnc(SCCCN2C[C@@H](C(=O)O)CC2=O)s1
InChIInChI=1S/C11H15N3O3S2/c1-7-12-13-11(19-7)18-4-2-3-14-6-8(10(16)17)5-9(14)15/h8H,2-6H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyICNVPABDUJHGTE-QMMMGPOBSA-N
MW301.39 g/mol
LogP1.26
Rot. Bonds6

About (3S)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 95129544) has the molecular formula C11H15N3O3S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (3S)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID95129544
Molecular FormulaC11H15N3O3S2
Molecular Weight301.39 g/mol
Exact Mass301.06
IUPAC Name(3S)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1nnc(SCCCN2C[C@@H](C(=O)O)CC2=O)s1
InChIInChI=1S/C11H15N3O3S2/c1-7-12-13-11(19-7)18-4-2-3-14-6-8(10(16)17)5-9(14)15/h8H,2-6H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyICNVPABDUJHGTE-QMMMGPOBSA-N
XLogP1.26
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-butyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9399849
(3R)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 97207934
(3R)-1-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9398871
(3R)-1-hexyl-5-oxopyrrolidine-3-carboxylic acid
CID 7144531
1-decyl-5-oxopyrrolidine-3-carboxylic acid
CID 3023563
1-(2-methylsulfanylethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 63983679
(3R)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-1-(2-morpholin-4-ylethyl)-6-oxopiperidine-3-carboxamide
CID 25279526
(3R)-1-(3-aminopropyl)-5-oxopyrrolidine-3-carboxylic acid
CID 92755218
(3S)-5-oxo-1-propylpyrrolidine-3-carboxylic acid
CID 7583712
(3R)-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylic acid
CID 735293
1-[4-(2-methoxyethoxy)butyl]-5-oxopyrrolidine-3-carboxylic acid
CID 113463677
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691126

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxopyrrolidine-3-carboxylic acid (CID 95129544) is (3S)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxopyrrolidine-3-carboxylic acid is Cc1nnc(SCCCN2C[C@@H](C(=O)O)CC2=O)s1.
What is the InChIKey of (3S)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is ICNVPABDUJHGTE-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15N3O3S2/c1-7-12-13-11(19-7)18-4-2-3-14-6-8(10(16)17)5-9(14)15/h8H,2-6H2,1H3,(H,16,17)/t8-/m0/s1.
What are the key properties of (3S)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95129544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).