2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid

C13H10Cl2N2O3S — CID 116696610

IUPAC2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)c1nc(C(=O)O)cs1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H10Cl2N2O3S/c1-6(8-3-2-7(14)4-9(8)15)16-11(18)12-17-10(5-21-12)13(19)20/h2-6H,1H3,(H,16,18)(H,19,20)
InChIKeyJTZQFXJALCXIAQ-UHFFFAOYSA-N
MW345.21 g/mol
LogP3.64
Rot. Bonds4

About 2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid

2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 116696610) has the molecular formula C13H10Cl2N2O3S and a molecular weight of 345.21 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid
PubChem CID116696610
Molecular FormulaC13H10Cl2N2O3S
Molecular Weight345.21 g/mol
Exact Mass343.98
IUPAC Name2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)c1nc(C(=O)O)cs1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H10Cl2N2O3S/c1-6(8-3-2-7(14)4-9(8)15)16-11(18)12-17-10(5-21-12)13(19)20/h2-6H,1H3,(H,16,18)(H,19,20)
InChIKeyJTZQFXJALCXIAQ-UHFFFAOYSA-N
XLogP3.64
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-methylphenyl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696883
2,6-dichloro-N-[1-(2,4-dichlorophenyl)ethyl]pyridine-4-carboxamide
CID 43235797
4-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103233985
4-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 47118898
2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116697408
methyl 6-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]pyridine-3-carboxylate
CID 32912046
5,6-dichloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyridine-3-carboxamide
CID 7941890
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 51968542
ethyl 2-[1-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate
CID 78943001
4-amino-N-[1-(2,4-dichlorophenyl)ethyl]benzamide
CID 43101350
(2S)-2-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 2118112
5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]thiophene-2-carboxamide
CID 60628969

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid (CID 116696610) is 2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)c1nc(C(=O)O)cs1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JTZQFXJALCXIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3S/c1-6(8-3-2-7(14)4-9(8)15)16-11(18)12-17-10(5-21-12)13(19)20/h2-6H,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid?
2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 345.21 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 116696610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).