(1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C10H11N3O4S — CID 124724510

IUPAC(1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)Nc2nncs2)[C@H]2CC[C@H]1O2
InChIInChI=1S/C10H11N3O4S/c14-8(12-10-13-11-3-18-10)6-4-1-2-5(17-4)7(6)9(15)16/h3-7H,1-2H2,(H,15,16)(H,12,13,14)/t4-,5-,6-,7+/m1/s1
InChIKeyZHVIVBKDPMXKCM-GBNDHIKLSA-N
MW269.28 g/mol
LogP0.35
Rot. Bonds3

About (1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124724510) has the molecular formula C10H11N3O4S and a molecular weight of 269.28 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124724510
Molecular FormulaC10H11N3O4S
Molecular Weight269.28 g/mol
Exact Mass269.05
IUPAC Name(1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)Nc2nncs2)[C@H]2CC[C@H]1O2
InChIInChI=1S/C10H11N3O4S/c14-8(12-10-13-11-3-18-10)6-4-1-2-5(17-4)7(6)9(15)16/h3-7H,1-2H2,(H,15,16)(H,12,13,14)/t4-,5-,6-,7+/m1/s1
InChIKeyZHVIVBKDPMXKCM-GBNDHIKLSA-N
XLogP0.35
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3,4-thiadiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4230225
5-(1,3,4-thiadiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102689026
(1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99806235
(1S,2S,3R,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50936593
cis-(1S,2R)-2-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 868773
(1R,2R,3S,4S)-3-[[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27519790
(1S,2R,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27525882
(1S,2R,3S,4R)-3-[(4-carbamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 51706423
(1R,2R,3R,4S)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 1223401
(1R,2S,3S,4R)-3-[(4-iodophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124577960
(1S,2R,3R,4R)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11871833
(1R,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124579476

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 124724510) is (1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)Nc2nncs2)[C@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ZHVIVBKDPMXKCM-GBNDHIKLSA-N. The full InChI is InChI=1S/C10H11N3O4S/c14-8(12-10-13-11-3-18-10)6-4-1-2-5(17-4)7(6)9(15)16/h3-7H,1-2H2,(H,15,16)(H,12,13,14)/t4-,5-,6-,7+/m1/s1.
What are the key properties of (1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 269.28 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124724510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).