(1R,6S)-6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C18H17ClN2O3S — CID 67209605

IUPAC(1R,6S)-6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C(=O)[C@H]1CC=CC[C@H]1C(=O)O)c1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C18H17ClN2O3S/c1-21(16(22)11-6-2-3-7-12(11)17(23)24)18-20-15(10-25-18)13-8-4-5-9-14(13)19/h2-5,8-12H,6-7H2,1H3,(H,23,24)/t11-,12+/m0/s1
InChIKeyXDYLZRDLRJNAIG-NWDGAFQWSA-N
MW376.87 g/mol
LogP4.09
Rot. Bonds4

About (1R,6S)-6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 67209605) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is (1R,6S)-6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID67209605
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC Name(1R,6S)-6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C(=O)[C@H]1CC=CC[C@H]1C(=O)O)c1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C18H17ClN2O3S/c1-21(16(22)11-6-2-3-7-12(11)17(23)24)18-20-15(10-25-18)13-8-4-5-9-14(13)19/h2-5,8-12H,6-7H2,1H3,(H,23,24)/t11-,12+/m0/s1
InChIKeyXDYLZRDLRJNAIG-NWDGAFQWSA-N
XLogP4.09
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 67209605) is (1R,6S)-6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is CN(C(=O)[C@H]1CC=CC[C@H]1C(=O)O)c1nc(-c2ccccc2Cl)cs1.
What is the InChIKey of (1R,6S)-6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XDYLZRDLRJNAIG-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c1-21(16(22)11-6-2-3-7-12(11)17(23)24)18-20-15(10-25-18)13-8-4-5-9-14(13)19/h2-5,8-12H,6-7H2,1H3,(H,23,24)/t11-,12+/m0/s1.
What are the key properties of (1R,6S)-6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 376.87 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 67209605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).