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

C17H15N3O3S — CID 98386527

IUPAC(1S,2S,3S,4R)-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)Nc2ccc(-c3csnn3)cc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C17H15N3O3S/c21-16(14-10-1-2-11(7-10)15(14)17(22)23)18-12-5-3-9(4-6-12)13-8-24-20-19-13/h1-6,8,10-11,14-15H,7H2,(H,18,21)(H,22,23)/t10-,11+,14-,15-/m0/s1
InChIKeyAWLRBTDNJSFRDF-JLUCKKNBSA-N
MW341.39 g/mol
LogP2.67
Rot. Bonds4

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

(1S,2S,3S,4R)-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98386527) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98386527
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name(1S,2S,3S,4R)-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)Nc2ccc(-c3csnn3)cc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C17H15N3O3S/c21-16(14-10-1-2-11(7-10)15(14)17(22)23)18-12-5-3-9(4-6-12)13-8-24-20-19-13/h1-6,8,10-11,14-15H,7H2,(H,18,21)(H,22,23)/t10-,11+,14-,15-/m0/s1
InChIKeyAWLRBTDNJSFRDF-JLUCKKNBSA-N
XLogP2.67
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.67
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

(1R,2S,3S,4R)-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98104707
(2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091831
2,2-dimethyl-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 166249699
(1R,2S,3R,4R)-3-[[4-(diethylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98274123
(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,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
(1R,2R,3S,4R)-3-[[4-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126387302
3-[(4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 42930476
(1R,2S,3R,4S)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11904422
(1S,2S,3S,4R)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1391226
(1R,2S,3R,4S)-2-N,3-N-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11897377
(1R,2S,3R,4S)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11880212

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98386527) is (1S,2S,3S,4R)-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)Nc2ccc(-c3csnn3)cc2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,3S,4R)-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is AWLRBTDNJSFRDF-JLUCKKNBSA-N. The full InChI is InChI=1S/C17H15N3O3S/c21-16(14-10-1-2-11(7-10)15(14)17(22)23)18-12-5-3-9(4-6-12)13-8-24-20-19-13/h1-6,8,10-11,14-15H,7H2,(H,18,21)(H,22,23)/t10-,11+,14-,15-/m0/s1.
What are the key properties of (1S,2S,3S,4R)-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2S,3S,4R)-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 341.39 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98386527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).