(1R,2S,3R,4R)-3-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H16N2O3S — CID 98221571

IUPAC(1R,2S,3R,4R)-3-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1cccc2sc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)nc12
InChIInChI=1S/C17H16N2O3S/c1-8-3-2-4-11-14(8)18-17(23-11)19-15(20)12-9-5-6-10(7-9)13(12)16(21)22/h2-6,9-10,12-13H,7H2,1H3,(H,21,22)(H,18,19,20)/t9-,10-,12+,13-/m0/s1
InChIKeyIYUJOSLSPGPAIK-DJIHRAIXSA-N
MW328.39 g/mol
LogP3.07
Rot. Bonds3

About (1R,2S,3R,4R)-3-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4R)-3-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98221571) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98221571
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name(1R,2S,3R,4R)-3-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1cccc2sc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)nc12
InChIInChI=1S/C17H16N2O3S/c1-8-3-2-4-11-14(8)18-17(23-11)19-15(20)12-9-5-6-10(7-9)13(12)16(21)22/h2-6,9-10,12-13H,7H2,1H3,(H,21,22)(H,18,19,20)/t9-,10-,12+,13-/m0/s1
InChIKeyIYUJOSLSPGPAIK-DJIHRAIXSA-N
XLogP3.07
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,4R)-3-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,3R,4R)-3-[(2-ethyl-6-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298468
(1R,2R,3S,4R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124681331
3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3240408
(1R,2S,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11900348
3-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 110442539
(1R,2S,3R,4S)-3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51417002
(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
2,2,2-trifluoro-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 34555190
(1R,2S,3R,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298179
3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2930822
(3S)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986429
(E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide
CID 110459733

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (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) is (1R,2S,3R,4R)-3-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1cccc2sc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)nc12.
What is the InChIKey of (1R,2S,3R,4R)-3-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is IYUJOSLSPGPAIK-DJIHRAIXSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-8-3-2-4-11-14(8)18-17(23-11)19-15(20)12-9-5-6-10(7-9)13(12)16(21)22/h2-6,9-10,12-13H,7H2,1H3,(H,21,22)(H,18,19,20)/t9-,10-,12+,13-/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-3-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 328.39 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98221571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).