(1S,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C11H10N2O4S — CID 51416164

IUPAC(1S,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)Nc2nccs2)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C11H10N2O4S/c14-9(13-11-12-3-4-18-11)7-5-1-2-6(17-5)8(7)10(15)16/h1-8H,(H,15,16)(H,12,13,14)/t5-,6+,7-,8+/m1/s1
InChIKeyLOOXMJGTOKUUCL-CWKFCGSDSA-N
MW266.28 g/mol
LogP0.74
Rot. Bonds3

About (1S,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 51416164) has the molecular formula C11H10N2O4S and a molecular weight of 266.28 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID51416164
Molecular FormulaC11H10N2O4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Name(1S,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)Nc2nccs2)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C11H10N2O4S/c14-9(13-11-12-3-4-18-11)7-5-1-2-6(17-5)8(7)10(15)16/h1-8H,(H,15,16)(H,12,13,14)/t5-,6+,7-,8+/m1/s1
InChIKeyLOOXMJGTOKUUCL-CWKFCGSDSA-N
XLogP0.74
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 50.74
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-(1,3-thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124720731
(1S,2S,3R,4R)-3-(1,3-thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100709412
(1R,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720494
(1R,2R,3R,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100703796
(1R,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100806182
(1R,2R,3S,4S)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18389984
(1R,2S,3S,4R)-3-(pyridin-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717301
cis-(1R,2S)-3-methylidene-1-N,2-N-bis(1,3-thiazol-2-yl)cyclopropane-1,2-dicarboxamide
CID 2313436
(1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 842623
(1S,2S,3R,4R)-3-[(4-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7405574
(1S,2R,3R,4R)-3-(pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11871097
1,3-thiazol-2-ylurea;hydrochloride
CID 118455578

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 51416164) is (1S,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)Nc2nccs2)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is LOOXMJGTOKUUCL-CWKFCGSDSA-N. The full InChI is InChI=1S/C11H10N2O4S/c14-9(13-11-12-3-4-18-11)7-5-1-2-6(17-5)8(7)10(15)16/h1-8H,(H,15,16)(H,12,13,14)/t5-,6+,7-,8+/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 266.28 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 51416164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).