(1R,2R,3R,4S)-3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H14N2O4S — CID 1269264

IUPAC(1R,2R,3R,4S)-3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc2nc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@@H]3O4)sc2c1
InChIInChI=1S/C16H14N2O4S/c1-7-2-3-8-11(6-7)23-16(17-8)18-14(19)12-9-4-5-10(22-9)13(12)15(20)21/h2-6,9-10,12-13H,1H3,(H,20,21)(H,17,18,19)/t9-,10+,12-,13-/m0/s1
InChIKeyYPTWYBWRFNPHHO-LFSVMHDDSA-N
MW330.37 g/mol
LogP2.20
Rot. Bonds3

About (1R,2R,3R,4S)-3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3R,4S)-3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 1269264) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID1269264
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name(1R,2R,3R,4S)-3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc2nc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@@H]3O4)sc2c1
InChIInChI=1S/C16H14N2O4S/c1-7-2-3-8-11(6-7)23-16(17-8)18-14(19)12-9-4-5-10(22-9)13(12)15(20)21/h2-6,9-10,12-13H,1H3,(H,20,21)(H,17,18,19)/t9-,10+,12-,13-/m0/s1
InChIKeyYPTWYBWRFNPHHO-LFSVMHDDSA-N
XLogP2.20
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4S)-3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

(1R,2R,3R,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100703796
3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2931739
cis-(1S,2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6949082
1-(1,3-benzothiazol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609369
trans-(1R,2R)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylcyclopropane-1-carboxamide
CID 742465
(2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 120783044
(1R,2R,3R,4R)-3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100700024
(2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120783043
N-(6-methyl-1,3-benzothiazol-2-yl)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxamide
CID 121118896
1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea
CID 47173430
5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 887647
N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 18072655

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4S)-3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 1269264) is (1R,2R,3R,4S)-3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4S)-3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4S)-3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1ccc2nc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@@H]3O4)sc2c1.
What is the InChIKey of (1R,2R,3R,4S)-3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is YPTWYBWRFNPHHO-LFSVMHDDSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-7-2-3-8-11(6-7)23-16(17-8)18-14(19)12-9-4-5-10(22-9)13(12)15(20)21/h2-6,9-10,12-13H,1H3,(H,20,21)(H,17,18,19)/t9-,10+,12-,13-/m0/s1.
What are the key properties of (1R,2R,3R,4S)-3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4S)-3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 330.37 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 1269264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).