2-amino-4-(trichloromethyl)-1,3-thiazole-5-carboxylic acid

C5H3Cl3N2O2S — CID 82225663

IUPAC2-amino-4-(trichloromethyl)-1,3-thiazole-5-carboxylic acid
SMILESNc1nc(C(Cl)(Cl)Cl)c(C(=O)O)s1
InChIInChI=1S/C5H3Cl3N2O2S/c6-5(7,8)2-1(3(11)12)13-4(9)10-2/h(H2,9,10)(H,11,12)
InChIKeyMPGNKRDWVYEGIR-UHFFFAOYSA-N
MW261.52 g/mol
LogP2.25
Rot. Bonds1

About 2-amino-4-(trichloromethyl)-1,3-thiazole-5-carboxylic acid

2-amino-4-(trichloromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82225663) has the molecular formula C5H3Cl3N2O2S and a molecular weight of 261.52 g/mol. Its IUPAC name is 2-amino-4-(trichloromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-amino-4-(trichloromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82225663
Molecular FormulaC5H3Cl3N2O2S
Molecular Weight261.52 g/mol
Exact Mass259.90
IUPAC Name2-amino-4-(trichloromethyl)-1,3-thiazole-5-carboxylic acid
SMILESNc1nc(C(Cl)(Cl)Cl)c(C(=O)O)s1
InChIInChI=1S/C5H3Cl3N2O2S/c6-5(7,8)2-1(3(11)12)13-4(9)10-2/h(H2,9,10)(H,11,12)
InChIKeyMPGNKRDWVYEGIR-UHFFFAOYSA-N
XLogP2.25
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.52
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(methylamino)-1,3-thiazole-5-carboxylic acid
CID 83695609
2-amino-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82225421
prop-2-ynyl 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 20557022
2-amino-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazole-4-carboxylic acid
CID 53445151
[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl] hydrogen carbonate
CID 87241004
2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114358827
ethyl 2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methylpropanoate
CID 86669542
2-(2-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114358835
(2-amino-4-methyl-1,3-thiazol-5-yl)-(4-tert-butylpiperazin-1-yl)methanone
CID 62793634
2-chloro-4-methyl-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 67684501
1-(2-amino-4-bromo-1,3-thiazol-5-yl)ethanone
CID 141308569
4-tert-butyl-2-methoxy-1,3-thiazole-5-carboxylic acid
CID 84681130

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(trichloromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-amino-4-(trichloromethyl)-1,3-thiazole-5-carboxylic acid (CID 82225663) is 2-amino-4-(trichloromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-amino-4-(trichloromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-amino-4-(trichloromethyl)-1,3-thiazole-5-carboxylic acid is Nc1nc(C(Cl)(Cl)Cl)c(C(=O)O)s1.
What is the InChIKey of 2-amino-4-(trichloromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is MPGNKRDWVYEGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3Cl3N2O2S/c6-5(7,8)2-1(3(11)12)13-4(9)10-2/h(H2,9,10)(H,11,12).
What are the key properties of 2-amino-4-(trichloromethyl)-1,3-thiazole-5-carboxylic acid?
2-amino-4-(trichloromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 261.52 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(trichloromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82225663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).