4-[2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid

C11H13N3O4S2 — CID 80656279

IUPAC4-[2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CCCc1csc(NC(=O)C2CSC(=O)N2)n1
InChIInChI=1S/C11H13N3O4S2/c15-8(16)3-1-2-6-4-19-10(12-6)14-9(17)7-5-20-11(18)13-7/h4,7H,1-3,5H2,(H,13,18)(H,15,16)(H,12,14,17)
InChIKeyNIEVFGPRAITZDM-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.31
Rot. Bonds6

About 4-[2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid

4-[2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid (PubChem CID 80656279) has the molecular formula C11H13N3O4S2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 4-[2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
PubChem CID80656279
Molecular FormulaC11H13N3O4S2
Molecular Weight315.38 g/mol
Exact Mass315.03
IUPAC Name4-[2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CCCc1csc(NC(=O)C2CSC(=O)N2)n1
InChIInChI=1S/C11H13N3O4S2/c15-8(16)3-1-2-6-4-19-10(12-6)14-9(17)7-5-20-11(18)13-7/h4,7H,1-3,5H2,(H,13,18)(H,15,16)(H,12,14,17)
InChIKeyNIEVFGPRAITZDM-UHFFFAOYSA-N
XLogP1.31
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(5-oxopyrrolidine-3-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 83193718
4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385
4-[2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80656217
4-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655746
4-[2-[(2-oxo-1H-pyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80655774
4-[2-(1H-pyrrole-2-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655849
4-[2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80656494
4-[2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80655799
4-[2-[3-(oxolan-2-yl)propanoylamino]-1,3-thiazol-4-yl]butanoic acid
CID 80655149
4-[2-(pent-4-ynoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 114028540
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid
CID 18671420
4-[2-(thiophene-3-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656589

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 4-[2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid (CID 80656279) is 4-[2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 4-[2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid is O=C(O)CCCc1csc(NC(=O)C2CSC(=O)N2)n1.
What is the InChIKey of 4-[2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is NIEVFGPRAITZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S2/c15-8(16)3-1-2-6-4-19-10(12-6)14-9(17)7-5-20-11(18)13-7/h4,7H,1-3,5H2,(H,13,18)(H,15,16)(H,12,14,17).
What are the key properties of 4-[2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid?
4-[2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 315.38 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 80656279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).