2-[2-amino-1-(2-chlorophenyl)-1-cyclohexyl-2-oxoethyl]-1,3-thiazole-4-carboxylic acid

C18H19ClN2O3S — CID 91450123

IUPAC2-[2-amino-1-(2-chlorophenyl)-1-cyclohexyl-2-oxoethyl]-1,3-thiazole-4-carboxylic acid
SMILESNC(=O)C(c1nc(C(=O)O)cs1)(c1ccccc1Cl)C1CCCCC1
InChIInChI=1S/C18H19ClN2O3S/c19-13-9-5-4-8-12(13)18(16(20)24,11-6-2-1-3-7-11)17-21-14(10-25-17)15(22)23/h4-5,8-11H,1-3,6-7H2,(H2,20,24)(H,22,23)
InChIKeyIEBKTRAULHCUHA-UHFFFAOYSA-N
MW378.88 g/mol
LogP3.85
Rot. Bonds5

About 2-[2-amino-1-(2-chlorophenyl)-1-cyclohexyl-2-oxoethyl]-1,3-thiazole-4-carboxylic acid

2-[2-amino-1-(2-chlorophenyl)-1-cyclohexyl-2-oxoethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 91450123) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is 2-[2-amino-1-(2-chlorophenyl)-1-cyclohexyl-2-oxoethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-amino-1-(2-chlorophenyl)-1-cyclohexyl-2-oxoethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID91450123
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name2-[2-amino-1-(2-chlorophenyl)-1-cyclohexyl-2-oxoethyl]-1,3-thiazole-4-carboxylic acid
SMILESNC(=O)C(c1nc(C(=O)O)cs1)(c1ccccc1Cl)C1CCCCC1
InChIInChI=1S/C18H19ClN2O3S/c19-13-9-5-4-8-12(13)18(16(20)24,11-6-2-1-3-7-11)17-21-14(10-25-17)15(22)23/h4-5,8-11H,1-3,6-7H2,(H2,20,24)(H,22,23)
InChIKeyIEBKTRAULHCUHA-UHFFFAOYSA-N
XLogP3.85
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-1-(2-chlorophenyl)-1-cyclohexyl-2-oxoethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-amino-1-(2-chlorophenyl)-1-cyclohexyl-2-oxoethyl]-1,3-thiazole-4-carboxylic acid (CID 91450123) is 2-[2-amino-1-(2-chlorophenyl)-1-cyclohexyl-2-oxoethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-amino-1-(2-chlorophenyl)-1-cyclohexyl-2-oxoethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-amino-1-(2-chlorophenyl)-1-cyclohexyl-2-oxoethyl]-1,3-thiazole-4-carboxylic acid is NC(=O)C(c1nc(C(=O)O)cs1)(c1ccccc1Cl)C1CCCCC1.
What is the InChIKey of 2-[2-amino-1-(2-chlorophenyl)-1-cyclohexyl-2-oxoethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IEBKTRAULHCUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c19-13-9-5-4-8-12(13)18(16(20)24,11-6-2-1-3-7-11)17-21-14(10-25-17)15(22)23/h4-5,8-11H,1-3,6-7H2,(H2,20,24)(H,22,23).
What are the key properties of 2-[2-amino-1-(2-chlorophenyl)-1-cyclohexyl-2-oxoethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-amino-1-(2-chlorophenyl)-1-cyclohexyl-2-oxoethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 378.88 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-1-(2-chlorophenyl)-1-cyclohexyl-2-oxoethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 91450123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).