2-[(2,3,4-trifluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid

C11H5F3N2O3S — CID 28858330

IUPAC2-[(2,3,4-trifluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(NC(=O)c2ccc(F)c(F)c2F)n1
InChIInChI=1S/C11H5F3N2O3S/c12-5-2-1-4(7(13)8(5)14)9(17)16-11-15-6(3-20-11)10(18)19/h1-3H,(H,18,19)(H,15,16,17)
InChIKeyPLLDVQOOUBQKSH-UHFFFAOYSA-N
MW302.23 g/mol
LogP2.51
Rot. Bonds3

About 2-[(2,3,4-trifluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid

2-[(2,3,4-trifluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 28858330) has the molecular formula C11H5F3N2O3S and a molecular weight of 302.23 g/mol. Its IUPAC name is 2-[(2,3,4-trifluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2,3,4-trifluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID28858330
Molecular FormulaC11H5F3N2O3S
Molecular Weight302.23 g/mol
Exact Mass302.00
IUPAC Name2-[(2,3,4-trifluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(NC(=O)c2ccc(F)c(F)c2F)n1
InChIInChI=1S/C11H5F3N2O3S/c12-5-2-1-4(7(13)8(5)14)9(17)16-11-15-6(3-20-11)10(18)19/h1-3H,(H,18,19)(H,15,16,17)
InChIKeyPLLDVQOOUBQKSH-UHFFFAOYSA-N
XLogP2.51
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-difluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid
CID 28858327
2-(2,3,4-trifluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 79023733
2,3,4-trifluoro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 108744422
2-[[2,4-dichloro-3-(4-chlorophenyl)benzoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 87998510
4-chloro-2-fluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77046723
2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 104781916
2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxylic acid
CID 19611008
2-[(5-chloro-2-pyridinyl)amino]-1,3-thiazole-4-carboxylic acid
CID 82030624
2-[(2-hydroxy-5-propan-2-ylbenzoyl)amino]-1,3-thiazole-4-carboxylic acid
CID 155988765
2-(hydroxycarbamoylamino)-1,3-thiazole-4-carboxylic acid
CID 175331559
N-[4-(1-acetyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]-2,3,4-trifluorobenzamide
CID 39073636
2-(methoxycarbonylamino)-1,3-thiazole-4-carboxylic acid
CID 86670247

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4-trifluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(2,3,4-trifluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid (CID 28858330) is 2-[(2,3,4-trifluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2,3,4-trifluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2,3,4-trifluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(NC(=O)c2ccc(F)c(F)c2F)n1.
What is the InChIKey of 2-[(2,3,4-trifluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PLLDVQOOUBQKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N2O3S/c12-5-2-1-4(7(13)8(5)14)9(17)16-11-15-6(3-20-11)10(18)19/h1-3H,(H,18,19)(H,15,16,17).
What are the key properties of 2-[(2,3,4-trifluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid?
2-[(2,3,4-trifluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 302.23 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4-trifluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 28858330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).