(1R,6S)-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C22H20N2O3S — CID 25418593

IUPAC(1R,6S)-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc2nc(-c3ccc(NC(=O)[C@H]4CC=CC[C@H]4C(=O)O)cc3)sc2c1
InChIInChI=1S/C22H20N2O3S/c1-13-6-11-18-19(12-13)28-21(24-18)14-7-9-15(10-8-14)23-20(25)16-4-2-3-5-17(16)22(26)27/h2-3,6-12,16-17H,4-5H2,1H3,(H,23,25)(H,26,27)/t16-,17+/m0/s1
InChIKeyVVRPUWRAIBUXRZ-DLBZAZTESA-N
MW392.48 g/mol
LogP4.88
Rot. Bonds4

About (1R,6S)-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 25418593) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is (1R,6S)-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID25418593
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name(1R,6S)-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc2nc(-c3ccc(NC(=O)[C@H]4CC=CC[C@H]4C(=O)O)cc3)sc2c1
InChIInChI=1S/C22H20N2O3S/c1-13-6-11-18-19(12-13)28-21(24-18)14-7-9-15(10-8-14)23-20(25)16-4-2-3-5-17(16)22(26)27/h2-3,6-12,16-17H,4-5H2,1H3,(H,23,25)(H,26,27)/t16-,17+/m0/s1
InChIKeyVVRPUWRAIBUXRZ-DLBZAZTESA-N
XLogP4.88
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 11860910
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid
CID 675805
N-ethyl-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108521482
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 60527240
cis-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020618
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-methylpiperidin-1-yl)-2-oxoacetamide
CID 108504654
N'-(2,5-dimethylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108531006
[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 82030663

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 25418593) is (1R,6S)-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1ccc2nc(-c3ccc(NC(=O)[C@H]4CC=CC[C@H]4C(=O)O)cc3)sc2c1.
What is the InChIKey of (1R,6S)-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is VVRPUWRAIBUXRZ-DLBZAZTESA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-13-6-11-18-19(12-13)28-21(24-18)14-7-9-15(10-8-14)23-20(25)16-4-2-3-5-17(16)22(26)27/h2-3,6-12,16-17H,4-5H2,1H3,(H,23,25)(H,26,27)/t16-,17+/m0/s1.
What are the key properties of (1R,6S)-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 392.48 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 25418593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).