(2R)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate

C11H9N2O2S3- — CID 9484433

IUPAC(2R)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESC[C@@H](Sc1nn(-c2ccccc2)c(=S)s1)C(=O)[O-]
InChIInChI=1S/C11H10N2O2S3/c1-7(9(14)15)17-10-12-13(11(16)18-10)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15)/p-1/t7-/m1/s1
InChIKeyGRWYYEXKOPXVFJ-SSDOTTSWSA-M
MW297.41 g/mol
LogP1.89
Rot. Bonds4

About (2R)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate

(2R)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (PubChem CID 9484433) has the molecular formula C11H9N2O2S3- and a molecular weight of 297.41 g/mol. Its IUPAC name is (2R)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Name(2R)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
PubChem CID9484433
Molecular FormulaC11H9N2O2S3-
Molecular Weight297.41 g/mol
Exact Mass296.98
IUPAC Name(2R)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESC[C@@H](Sc1nn(-c2ccccc2)c(=S)s1)C(=O)[O-]
InChIInChI=1S/C11H10N2O2S3/c1-7(9(14)15)17-10-12-13(11(16)18-10)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15)/p-1/t7-/m1/s1
InChIKeyGRWYYEXKOPXVFJ-SSDOTTSWSA-M
XLogP1.89
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 18127804
(2R)-N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7420009
1-(4-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 18076603
1-(1-adamantyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 18291243
2-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 18138139
N,N-dimethyl-2-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 51209227
N-(2-nitrophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 46792939
(2S)-N-naphthalen-2-yl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 40987109
N-(4-ethylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 17403660
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 11920427
(2R)-N-(2,3-dichlorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 25363613
(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7994402

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The IUPAC name of (2R)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (CID 9484433) is (2R)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for (2R)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for (2R)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is C[C@@H](Sc1nn(-c2ccccc2)c(=S)s1)C(=O)[O-].
What is the InChIKey of (2R)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The InChIKey is GRWYYEXKOPXVFJ-SSDOTTSWSA-M. The full InChI is InChI=1S/C11H10N2O2S3/c1-7(9(14)15)17-10-12-13(11(16)18-10)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15)/p-1/t7-/m1/s1.
What are the key properties of (2R)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
(2R)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate has a molecular weight of 297.41 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 9484433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).