2-[1-[(3-chlorophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

C13H12ClN3O3S — CID 66373900

IUPAC2-[1-[(3-chlorophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)Nc1cccc(Cl)c1)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H12ClN3O3S/c1-7(11-17-10(6-21-11)12(18)19)15-13(20)16-9-4-2-3-8(14)5-9/h2-7H,1H3,(H,18,19)(H2,15,16,20)
InChIKeyPAKKZCGUKASFSI-UHFFFAOYSA-N
MW325.78 g/mol
LogP3.38
Rot. Bonds4

About 2-[1-[(3-chlorophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-[(3-chlorophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66373900) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 2-[1-[(3-chlorophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(3-chlorophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66373900
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name2-[1-[(3-chlorophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)Nc1cccc(Cl)c1)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H12ClN3O3S/c1-7(11-17-10(6-21-11)12(18)19)15-13(20)16-9-4-2-3-8(14)5-9/h2-7H,1H3,(H,18,19)(H2,15,16,20)
InChIKeyPAKKZCGUKASFSI-UHFFFAOYSA-N
XLogP3.38
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)-3-[(1R)-1-pyridin-2-ylethyl]urea
CID 41083408
2-[1-[1-(furan-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374675
2-[1-[(3-chloro-4-hydroxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380793
1-(3-chlorophenyl)-3-[1-(5-chlorothiophen-2-yl)ethyl]urea
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1-[(2R)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 1376673
2-[1-[[2-(2-chlorophenyl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380785
2-[1-[(3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380008
2-[1-[(2-chloro-3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 81453332
2-[1-[(3-chloro-4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66378644
1-(3-chlorophenyl)-3-[(1R)-1-(4-fluorophenyl)ethyl]urea
CID 27868351
2-[1-(pyridin-4-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372975
1-[1-(3-bromophenyl)ethyl]-3-(3-chlorophenyl)urea
CID 60736658

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chlorophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[(3-chlorophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66373900) is 2-[1-[(3-chlorophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(3-chlorophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[(3-chlorophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)Nc1cccc(Cl)c1)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[(3-chlorophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PAKKZCGUKASFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-7(11-17-10(6-21-11)12(18)19)15-13(20)16-9-4-2-3-8(14)5-9/h2-7H,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-[1-[(3-chlorophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[(3-chlorophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 325.78 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chlorophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66373900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).