2-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid

C19H19ClN2O3S — CID 174648570

IUPAC2-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid
SMILESCCc1sc(NC(=O)C2=CCCCC2C(=O)O)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O3S/c1-2-15-16(11-7-9-12(20)10-8-11)21-19(26-15)22-17(23)13-5-3-4-6-14(13)18(24)25/h5,7-10,14H,2-4,6H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyBGKOMUCJUHXSAJ-UHFFFAOYSA-N
MW390.89 g/mol
LogP4.78
Rot. Bonds5

About 2-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid

2-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid (PubChem CID 174648570) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid
PubChem CID174648570
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name2-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid
SMILESCCc1sc(NC(=O)C2=CCCCC2C(=O)O)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O3S/c1-2-15-16(11-7-9-12(20)10-8-11)21-19(26-15)22-17(23)13-5-3-4-6-14(13)18(24)25/h5,7-10,14H,2-4,6H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyBGKOMUCJUHXSAJ-UHFFFAOYSA-N
XLogP4.78
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid (CID 174648570) is 2-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid is CCc1sc(NC(=O)C2=CCCCC2C(=O)O)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid?
The InChIKey is BGKOMUCJUHXSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c1-2-15-16(11-7-9-12(20)10-8-11)21-19(26-15)22-17(23)13-5-3-4-6-14(13)18(24)25/h5,7-10,14H,2-4,6H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid?
2-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid has a molecular weight of 390.89 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 174648570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).