4-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]butanoic acid

C10H10F3N3O4S — CID 39176007

IUPAC4-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1csc(NC(=O)C(F)(F)F)n1
InChIInChI=1S/C10H10F3N3O4S/c11-10(12,13)8(20)16-9-15-5(4-21-9)7(19)14-3-1-2-6(17)18/h4H,1-3H2,(H,14,19)(H,17,18)(H,15,16,20)
InChIKeyOXOIHAVLCJTOTR-UHFFFAOYSA-N
MW325.27 g/mol
LogP1.24
Rot. Bonds6

About 4-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]butanoic acid

4-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]butanoic acid (PubChem CID 39176007) has the molecular formula C10H10F3N3O4S and a molecular weight of 325.27 g/mol. Its IUPAC name is 4-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]butanoic acid
PubChem CID39176007
Molecular FormulaC10H10F3N3O4S
Molecular Weight325.27 g/mol
Exact Mass325.03
IUPAC Name4-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1csc(NC(=O)C(F)(F)F)n1
InChIInChI=1S/C10H10F3N3O4S/c11-10(12,13)8(20)16-9-15-5(4-21-9)7(19)14-3-1-2-6(17)18/h4H,1-3H2,(H,14,19)(H,17,18)(H,15,16,20)
InChIKeyOXOIHAVLCJTOTR-UHFFFAOYSA-N
XLogP1.24
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]butanoic acid (CID 39176007) is 4-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)c1csc(NC(=O)C(F)(F)F)n1.
What is the InChIKey of 4-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The InChIKey is OXOIHAVLCJTOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O4S/c11-10(12,13)8(20)16-9-15-5(4-21-9)7(19)14-3-1-2-6(17)18/h4H,1-3H2,(H,14,19)(H,17,18)(H,15,16,20).
What are the key properties of 4-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]butanoic acid?
4-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]butanoic acid has a molecular weight of 325.27 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 39176007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).