3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H16N2O5S2 — CID 3240408

IUPAC3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)C3C4C=CC(C4)C3C(=O)O)sc2c1
InChIInChI=1S/C17H16N2O5S2/c1-26(23,24)10-4-5-11-12(7-10)25-17(18-11)19-15(20)13-8-2-3-9(6-8)14(13)16(21)22/h2-5,7-9,13-14H,6H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyVCXQHHJYPXWYIK-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.16
Rot. Bonds4

About 3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3240408) has the molecular formula C17H16N2O5S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3240408
Molecular FormulaC17H16N2O5S2
Molecular Weight392.46 g/mol
Exact Mass392.05
IUPAC Name3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)C3C4C=CC(C4)C3C(=O)O)sc2c1
InChIInChI=1S/C17H16N2O5S2/c1-26(23,24)10-4-5-11-12(7-10)25-17(18-11)19-15(20)13-8-2-3-9(6-8)14(13)16(21)22/h2-5,7-9,13-14H,6H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyVCXQHHJYPXWYIK-UHFFFAOYSA-N
XLogP2.16
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-[[6-(4-chlorophenyl)-1,3-benzothiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 168973747
(1R,2R,3S,4S)-3-[(6-bromo-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7121410
1-(4,6-dimethylpyrimidin-2-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 108793963
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 110689746
(1R,2R,3S,4R)-3-[(5-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124857506
(1R,2S,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11900348
(2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 27452375
(1R,2S,3S,4R)-3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98336494
trans-(1R,3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 51956693
1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 55374561
(2S,3R)-3-[[6-[[5-(trifluoromethyl)-3-pyridinyl]amino]-1,3-benzothiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 168973791
(1R,2S,3R,4R)-3-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98221571

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3240408) is 3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CS(=O)(=O)c1ccc2nc(NC(=O)C3C4C=CC(C4)C3C(=O)O)sc2c1.
What is the InChIKey of 3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is VCXQHHJYPXWYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S2/c1-26(23,24)10-4-5-11-12(7-10)25-17(18-11)19-15(20)13-8-2-3-9(6-8)14(13)16(21)22/h2-5,7-9,13-14H,6H2,1H3,(H,21,22)(H,18,19,20).
What are the key properties of 3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 392.46 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3240408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).