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

C23H22N2O3S — CID 2899851

IUPAC4-methyl-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)C1
InChIInChI=1S/C23H22N2O3S/c1-13-3-9-17(23(27)28)18(11-13)21(26)24-16-7-5-15(6-8-16)22-25-19-10-4-14(2)12-20(19)29-22/h3-8,10,12,17-18H,9,11H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyRIZCELMIGUAXHK-UHFFFAOYSA-N
MW406.51 g/mol
LogP5.27
Rot. Bonds4

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

4-methyl-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 2899851) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-methyl-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID2899851
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name4-methyl-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)C1
InChIInChI=1S/C23H22N2O3S/c1-13-3-9-17(23(27)28)18(11-13)21(26)24-16-7-5-15(6-8-16)22-25-19-10-4-14(2)12-20(19)29-22/h3-8,10,12,17-18H,9,11H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyRIZCELMIGUAXHK-UHFFFAOYSA-N
XLogP5.27
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

2-[2-(1,3-Benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl]ethanoic acid
CID 135338802
Acetamide, N-(4-(2-benzothiazolyl)phenyl)-
CID 233871
4'-(6-Methyl-2-benzothiazolyl)acetanilide
CID 790687
1-(dimethylsulfamoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187405
2-({2-[4-(1,3-Benzothiazol-2-yl)anilino]-2-oxoethyl}sulfanyl)acetic acid
CID 2738355
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-phenylacetamide
CID 1372469
(2E)-4-{[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]amino}-4-oxobut-2-enoic acid
CID 675806
2-(2-Benzothiazolyl)cyclohexanecarboxylic acid
CID 4962064
2,2,2-trifluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 750103
3-methyl-N-{[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl}butanamide
CID 1048136
2-[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid
CID 2354130
3-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
CID 12005977

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-methyl-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 2899851) is 4-methyl-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-methyl-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-methyl-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)C1.
What is the InChIKey of 4-methyl-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is RIZCELMIGUAXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-13-3-9-17(23(27)28)18(11-13)21(26)24-16-7-5-15(6-8-16)22-25-19-10-4-14(2)12-20(19)29-22/h3-8,10,12,17-18H,9,11H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 4-methyl-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
4-methyl-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 406.51 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2899851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).