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

C18H18N2O4S — CID 124857506

IUPAC(1R,2R,3S,4R)-3-[(5-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOc1ccc2sc(NC(=O)[C@@H]3[C@H](C(=O)O)[C@H]4C=C[C@H]3C4)nc2c1
InChIInChI=1S/C18H18N2O4S/c1-2-24-11-5-6-13-12(8-11)19-18(25-13)20-16(21)14-9-3-4-10(7-9)15(14)17(22)23/h3-6,8-10,14-15H,2,7H2,1H3,(H,22,23)(H,19,20,21)/t9-,10-,14-,15+/m0/s1
InChIKeyDTPLQKHZTRUQNI-FCIDVOKBSA-N
MW358.42 g/mol
LogP3.16
Rot. Bonds5

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

(1R,2R,3S,4R)-3-[(5-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124857506) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[(5-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[(5-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124857506
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name(1R,2R,3S,4R)-3-[(5-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOc1ccc2sc(NC(=O)[C@@H]3[C@H](C(=O)O)[C@H]4C=C[C@H]3C4)nc2c1
InChIInChI=1S/C18H18N2O4S/c1-2-24-11-5-6-13-12(8-11)19-18(25-13)20-16(21)14-9-3-4-10(7-9)15(14)17(22)23/h3-6,8-10,14-15H,2,7H2,1H3,(H,22,23)(H,19,20,21)/t9-,10-,14-,15+/m0/s1
InChIKeyDTPLQKHZTRUQNI-FCIDVOKBSA-N
XLogP3.16
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.16
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

1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(5-ethoxy-1,3-benzothiazol-2-yl)urea
CID 124772654
(1R,2S,3R,4R)-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98283674
1-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(5-ethoxy-1,3-benzothiazol-2-yl)urea
CID 98456593
N-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxobutanamide
CID 3630759
3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3240408
trans-(1S,2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 8883363
3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2930822
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128797
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 19133842
(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
1,3-dichloropropan-2-yl (1R,2S,3S,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 98368936
(1R,2S,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11900348

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[(5-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (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) is (1R,2R,3S,4R)-3-[(5-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[(5-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[(5-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCOc1ccc2sc(NC(=O)[C@@H]3[C@H](C(=O)O)[C@H]4C=C[C@H]3C4)nc2c1.
What is the InChIKey of (1R,2R,3S,4R)-3-[(5-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DTPLQKHZTRUQNI-FCIDVOKBSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-2-24-11-5-6-13-12(8-11)19-18(25-13)20-16(21)14-9-3-4-10(7-9)15(14)17(22)23/h3-6,8-10,14-15H,2,7H2,1H3,(H,22,23)(H,19,20,21)/t9-,10-,14-,15+/m0/s1.
What are the key properties of (1R,2R,3S,4R)-3-[(5-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-[(5-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 358.42 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-[(5-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124857506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).