6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid

C17H18N2O4S — CID 121232631

IUPAC6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc2nc(NC(=O)C3CC(C)=CCC3C(=O)O)sc2c1
InChIInChI=1S/C17H18N2O4S/c1-9-3-5-11(16(21)22)12(7-9)15(20)19-17-18-13-6-4-10(23-2)8-14(13)24-17/h3-4,6,8,11-12H,5,7H2,1-2H3,(H,21,22)(H,18,19,20)
InChIKeyOUMCKLLKLDUBLJ-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.30
Rot. Bonds4

About 6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid

6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 121232631) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID121232631
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc2nc(NC(=O)C3CC(C)=CCC3C(=O)O)sc2c1
InChIInChI=1S/C17H18N2O4S/c1-9-3-5-11(16(21)22)12(7-9)15(20)19-17-18-13-6-4-10(23-2)8-14(13)24-17/h3-4,6,8,11-12H,5,7H2,1-2H3,(H,21,22)(H,18,19,20)
InChIKeyOUMCKLLKLDUBLJ-UHFFFAOYSA-N
XLogP3.30
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,6R)-6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
CID 125423668
(1R,6R)-6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-methylcyclohex-3-ene-1-carboxylic acid
CID 694579
6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
CID 3294486
(1S,6R)-6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate
CID 7157597
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
trans-(1S,2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6974913
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 739502
(1R,2R,3R,4R)-3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100700024
3-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119669339
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
N-(6-methoxy-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide
CID 112759270

Frequently Asked Questions

What is the IUPAC name of 6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid (CID 121232631) is 6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid is COc1ccc2nc(NC(=O)C3CC(C)=CCC3C(=O)O)sc2c1.
What is the InChIKey of 6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is OUMCKLLKLDUBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-9-3-5-11(16(21)22)12(7-9)15(20)19-17-18-13-6-4-10(23-2)8-14(13)24-17/h3-4,6,8,11-12H,5,7H2,1-2H3,(H,21,22)(H,18,19,20).
What are the key properties of 6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid?
6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 346.41 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 121232631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).