2-(3,5-dichloro-4-fluoroanilino)-1,3-thiazole-5-carboxylic acid

C10H5Cl2FN2O2S — CID 107580551

IUPAC2-(3,5-dichloro-4-fluoroanilino)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(Nc2cc(Cl)c(F)c(Cl)c2)s1
InChIInChI=1S/C10H5Cl2FN2O2S/c11-5-1-4(2-6(12)8(5)13)15-10-14-3-7(18-10)9(16)17/h1-3H,(H,14,15)(H,16,17)
InChIKeyIESPCIRXJZISJD-UHFFFAOYSA-N
MW307.13 g/mol
LogP4.03
Rot. Bonds3

About 2-(3,5-dichloro-4-fluoroanilino)-1,3-thiazole-5-carboxylic acid

2-(3,5-dichloro-4-fluoroanilino)-1,3-thiazole-5-carboxylic acid (PubChem CID 107580551) has the molecular formula C10H5Cl2FN2O2S and a molecular weight of 307.13 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-fluoroanilino)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-dichloro-4-fluoroanilino)-1,3-thiazole-5-carboxylic acid
PubChem CID107580551
Molecular FormulaC10H5Cl2FN2O2S
Molecular Weight307.13 g/mol
Exact Mass305.94
IUPAC Name2-(3,5-dichloro-4-fluoroanilino)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(Nc2cc(Cl)c(F)c(Cl)c2)s1
InChIInChI=1S/C10H5Cl2FN2O2S/c11-5-1-4(2-6(12)8(5)13)15-10-14-3-7(18-10)9(16)17/h1-3H,(H,14,15)(H,16,17)
InChIKeyIESPCIRXJZISJD-UHFFFAOYSA-N
XLogP4.03
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 54.03
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-dichloroanilino)-1,3-thiazole-5-carboxylic acid
CID 80572321
2-(3,5-dichloroanilino)-1,3-thiazole-5-carboxylic acid
CID 80571776
2-(3,5-dimethylanilino)-1,3-thiazole-5-carboxylic acid
CID 80571652
2-(3-chloro-2-fluoroanilino)-1,3-thiazole-5-carboxylic acid
CID 80571660
2-(2-chloro-5-fluoroanilino)-1,3-thiazole-5-carboxylic acid
CID 107531721
2-(2,6-dichloroanilino)-1,3-thiazole-5-carboxylic acid
CID 80571332
2-(2,5-dichloro-4-methylanilino)-1,3-thiazole-5-carboxylic acid
CID 104728582
2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-1,3-thiazole-5-carboxylic acid
CID 80571642
5-acetyl-2-(3,5-dichloro-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 107580557
2-(pyridin-3-ylamino)-1,3-thiazole-5-carboxylic acid
CID 80570815
methyl 2-(4-chloro-3-methoxyanilino)-1,3-thiazole-5-carboxylate
CID 107623558
2-[(6-methoxy-3-pyridinyl)amino]-1,3-thiazole-5-carboxylic acid
CID 80571966

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-fluoroanilino)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3,5-dichloro-4-fluoroanilino)-1,3-thiazole-5-carboxylic acid (CID 107580551) is 2-(3,5-dichloro-4-fluoroanilino)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3,5-dichloro-4-fluoroanilino)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3,5-dichloro-4-fluoroanilino)-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(Nc2cc(Cl)c(F)c(Cl)c2)s1.
What is the InChIKey of 2-(3,5-dichloro-4-fluoroanilino)-1,3-thiazole-5-carboxylic acid?
The InChIKey is IESPCIRXJZISJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2FN2O2S/c11-5-1-4(2-6(12)8(5)13)15-10-14-3-7(18-10)9(16)17/h1-3H,(H,14,15)(H,16,17).
What are the key properties of 2-(3,5-dichloro-4-fluoroanilino)-1,3-thiazole-5-carboxylic acid?
2-(3,5-dichloro-4-fluoroanilino)-1,3-thiazole-5-carboxylic acid has a molecular weight of 307.13 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-4-fluoroanilino)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 107580551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).