(1R,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C12H12N2O3S — CID 99720494

IUPAC(1R,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(Nc1nccs1)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C12H12N2O3S/c15-10(14-12-13-3-4-18-12)8-6-1-2-7(5-6)9(8)11(16)17/h1-4,6-9H,5H2,(H,16,17)(H,13,14,15)/t6-,7-,8-,9+/m0/s1
InChIKeySUGSIWBFIBIQDM-XSPKLOCKSA-N
MW264.31 g/mol
LogP1.60
Rot. Bonds3

About (1R,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 99720494) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID99720494
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name(1R,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(Nc1nccs1)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C12H12N2O3S/c15-10(14-12-13-3-4-18-12)8-6-1-2-7(5-6)9(8)11(16)17/h1-4,6-9H,5H2,(H,16,17)(H,13,14,15)/t6-,7-,8-,9+/m0/s1
InChIKeySUGSIWBFIBIQDM-XSPKLOCKSA-N
XLogP1.60
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)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,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99806235
(1S,2S,3R,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50936593
(1S,2S,3R,4R)-3-(1,3-thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100709412
(1R,2S,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124720731
(1S,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51416164
(2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091831
(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
(1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 842623
N-(1,3-thiazol-2-yl)-2-azabicyclo[2.1.1]hexane-5-carboxamide
CID 130826214
(1R,2R,3R,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714884
(1S,2S,3R,4S)-3-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18557780
(1S,2R,3S,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100708964

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 99720494) is (1R,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(Nc1nccs1)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SUGSIWBFIBIQDM-XSPKLOCKSA-N. The full InChI is InChI=1S/C12H12N2O3S/c15-10(14-12-13-3-4-18-12)8-6-1-2-7(5-6)9(8)11(16)17/h1-4,6-9H,5H2,(H,16,17)(H,13,14,15)/t6-,7-,8-,9+/m0/s1.
What are the key properties of (1R,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 264.31 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 99720494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).