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

C11H11N3O3S — CID 50936593

IUPAC(1S,2S,3R,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)Nc2nncs2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H11N3O3S/c15-9(13-11-14-12-4-18-11)7-5-1-2-6(3-5)8(7)10(16)17/h1-2,4-8H,3H2,(H,16,17)(H,13,14,15)/t5-,6+,7+,8-/m0/s1
InChIKeyDTBVBKURAWEEKE-OSMVPFSASA-N
MW265.29 g/mol
LogP1.00
Rot. Bonds3

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

(1S,2S,3R,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 50936593) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID50936593
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Name(1S,2S,3R,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)Nc2nncs2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H11N3O3S/c15-9(13-11-14-12-4-18-11)7-5-1-2-6(3-5)8(7)10(16)17/h1-2,4-8H,3H2,(H,16,17)(H,13,14,15)/t5-,6+,7+,8-/m0/s1
InChIKeyDTBVBKURAWEEKE-OSMVPFSASA-N
XLogP1.00
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.00
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,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99806235
(1R,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720494
(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
(1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124724510
3-(1,3,4-thiadiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4230225
(2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091831
(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,6S)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 27474537
cis-(1S,2R)-2-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 868773
(1S,6R)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 27474525
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 50936593) is (1S,2S,3R,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)Nc2nncs2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,3R,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DTBVBKURAWEEKE-OSMVPFSASA-N. The full InChI is InChI=1S/C11H11N3O3S/c15-9(13-11-14-12-4-18-11)7-5-1-2-6(3-5)8(7)10(16)17/h1-2,4-8H,3H2,(H,16,17)(H,13,14,15)/t5-,6+,7+,8-/m0/s1.
What are the key properties of (1S,2S,3R,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2S,3R,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 265.29 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 50936593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).