5-[(3-hydroxyazetidine-1-carbonyl)amino]-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid

C13H19N3O4S2 — CID 18549860

IUPAC5-[(3-hydroxyazetidine-1-carbonyl)amino]-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid
SMILESCCCCCSc1nsc(NC(=O)N2CC(O)C2)c1C(=O)O
InChIInChI=1S/C13H19N3O4S2/c1-2-3-4-5-21-11-9(12(18)19)10(22-15-11)14-13(20)16-6-8(17)7-16/h8,17H,2-7H2,1H3,(H,14,20)(H,18,19)
InChIKeyXJDXIYBBGJYOEI-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.33
Rot. Bonds7

About 5-[(3-hydroxyazetidine-1-carbonyl)amino]-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid

5-[(3-hydroxyazetidine-1-carbonyl)amino]-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid (PubChem CID 18549860) has the molecular formula C13H19N3O4S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 5-[(3-hydroxyazetidine-1-carbonyl)amino]-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-hydroxyazetidine-1-carbonyl)amino]-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid
PubChem CID18549860
Molecular FormulaC13H19N3O4S2
Molecular Weight345.45 g/mol
Exact Mass345.08
IUPAC Name5-[(3-hydroxyazetidine-1-carbonyl)amino]-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid
SMILESCCCCCSc1nsc(NC(=O)N2CC(O)C2)c1C(=O)O
InChIInChI=1S/C13H19N3O4S2/c1-2-3-4-5-21-11-9(12(18)19)10(22-15-11)14-13(20)16-6-8(17)7-16/h8,17H,2-7H2,1H3,(H,14,20)(H,18,19)
InChIKeyXJDXIYBBGJYOEI-UHFFFAOYSA-N
XLogP2.33
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxyazetidine-1-carbonyl)amino]-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(3-hydroxyazetidine-1-carbonyl)amino]-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid (CID 18549860) is 5-[(3-hydroxyazetidine-1-carbonyl)amino]-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-hydroxyazetidine-1-carbonyl)amino]-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-hydroxyazetidine-1-carbonyl)amino]-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid is CCCCCSc1nsc(NC(=O)N2CC(O)C2)c1C(=O)O.
What is the InChIKey of 5-[(3-hydroxyazetidine-1-carbonyl)amino]-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is XJDXIYBBGJYOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S2/c1-2-3-4-5-21-11-9(12(18)19)10(22-15-11)14-13(20)16-6-8(17)7-16/h8,17H,2-7H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 5-[(3-hydroxyazetidine-1-carbonyl)amino]-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid?
5-[(3-hydroxyazetidine-1-carbonyl)amino]-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 345.45 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxyazetidine-1-carbonyl)amino]-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18549860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).