2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanedioic acid

C10H9F3N2O5S — CID 84556524

IUPAC2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)c1scnc1C(F)(F)F)C(=O)O
InChIInChI=1S/C10H9F3N2O5S/c11-10(12,13)7-6(21-3-14-7)8(18)15-4(9(19)20)1-2-5(16)17/h3-4H,1-2H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyKRRQIKNLAKZMBT-UHFFFAOYSA-N
MW326.25 g/mol
LogP1.21
Rot. Bonds6

About 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanedioic acid

2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanedioic acid (PubChem CID 84556524) has the molecular formula C10H9F3N2O5S and a molecular weight of 326.25 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanedioic acid
PubChem CID84556524
Molecular FormulaC10H9F3N2O5S
Molecular Weight326.25 g/mol
Exact Mass326.02
IUPAC Name2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)c1scnc1C(F)(F)F)C(=O)O
InChIInChI=1S/C10H9F3N2O5S/c11-10(12,13)7-6(21-3-14-7)8(18)15-4(9(19)20)1-2-5(16)17/h3-4H,1-2H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyKRRQIKNLAKZMBT-UHFFFAOYSA-N
XLogP1.21
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanedioic acid (CID 84556524) is 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanedioic acid is O=C(O)CCC(NC(=O)c1scnc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanedioic acid?
The InChIKey is KRRQIKNLAKZMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O5S/c11-10(12,13)7-6(21-3-14-7)8(18)15-4(9(19)20)1-2-5(16)17/h3-4H,1-2H2,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanedioic acid?
2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanedioic acid has a molecular weight of 326.25 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 84556524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).