4-[(2,3,4,5,6-pentafluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid

C11H5F5N2O2S — CID 103260899

IUPAC4-[(2,3,4,5,6-pentafluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNc2c(F)c(F)c(F)c(F)c2F)cs1
InChIInChI=1S/C11H5F5N2O2S/c12-4-5(13)7(15)9(8(16)6(4)14)17-1-3-2-21-10(18-3)11(19)20/h2,17H,1H2,(H,19,20)
InChIKeyKIPPWMSYZCLEPP-UHFFFAOYSA-N
MW324.23 g/mol
LogP3.15
Rot. Bonds4

About 4-[(2,3,4,5,6-pentafluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid

4-[(2,3,4,5,6-pentafluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103260899) has the molecular formula C11H5F5N2O2S and a molecular weight of 324.23 g/mol. Its IUPAC name is 4-[(2,3,4,5,6-pentafluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,3,4,5,6-pentafluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103260899
Molecular FormulaC11H5F5N2O2S
Molecular Weight324.23 g/mol
Exact Mass324.00
IUPAC Name4-[(2,3,4,5,6-pentafluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNc2c(F)c(F)c(F)c(F)c2F)cs1
InChIInChI=1S/C11H5F5N2O2S/c12-4-5(13)7(15)9(8(16)6(4)14)17-1-3-2-21-10(18-3)11(19)20/h2,17H,1H2,(H,19,20)
InChIKeyKIPPWMSYZCLEPP-UHFFFAOYSA-N
XLogP3.15
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2,4,5-trifluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103249586
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
4-[[2-chloro-6-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103230248
4-[[2-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103232116
4-[(2-bromo-5-fluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 107636661
4-[(piperidin-1-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103261211
4-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103261428
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103250366
4-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103232147
4-[[2-(trifluoromethoxy)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103233530
4-[[(4-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103268504

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3,4,5,6-pentafluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(2,3,4,5,6-pentafluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid (CID 103260899) is 4-[(2,3,4,5,6-pentafluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(2,3,4,5,6-pentafluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(2,3,4,5,6-pentafluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(CNc2c(F)c(F)c(F)c(F)c2F)cs1.
What is the InChIKey of 4-[(2,3,4,5,6-pentafluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is KIPPWMSYZCLEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F5N2O2S/c12-4-5(13)7(15)9(8(16)6(4)14)17-1-3-2-21-10(18-3)11(19)20/h2,17H,1H2,(H,19,20).
What are the key properties of 4-[(2,3,4,5,6-pentafluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(2,3,4,5,6-pentafluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 324.23 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3,4,5,6-pentafluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103260899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).