2-(2-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,3-thiazolidin-4-one

C11H8ClN3OS3 — CID 3578975

IUPAC2-(2-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2ccccc2Cl)N1c1n[nH]c(=S)s1
InChIInChI=1S/C11H8ClN3OS3/c12-7-4-2-1-3-6(7)9-15(8(16)5-18-9)10-13-14-11(17)19-10/h1-4,9H,5H2,(H,14,17)
InChIKeyABOJHPGGUTUJOW-UHFFFAOYSA-N
MW329.86 g/mol
LogP3.63
Rot. Bonds2

About 2-(2-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,3-thiazolidin-4-one

2-(2-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,3-thiazolidin-4-one (PubChem CID 3578975) has the molecular formula C11H8ClN3OS3 and a molecular weight of 329.86 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,3-thiazolidin-4-one
PubChem CID3578975
Molecular FormulaC11H8ClN3OS3
Molecular Weight329.86 g/mol
Exact Mass328.95
IUPAC Name2-(2-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2ccccc2Cl)N1c1n[nH]c(=S)s1
InChIInChI=1S/C11H8ClN3OS3/c12-7-4-2-1-3-6(7)9-15(8(16)5-18-9)10-13-14-11(17)19-10/h1-4,9H,5H2,(H,14,17)
InChIKeyABOJHPGGUTUJOW-UHFFFAOYSA-N
XLogP3.63
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.86
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(2-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,3-thiazolidin-4-one (CID 3578975) is 2-(2-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(2-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(2-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,3-thiazolidin-4-one is O=C1CSC(c2ccccc2Cl)N1c1n[nH]c(=S)s1.
What is the InChIKey of 2-(2-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,3-thiazolidin-4-one?
The InChIKey is ABOJHPGGUTUJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3OS3/c12-7-4-2-1-3-6(7)9-15(8(16)5-18-9)10-13-14-11(17)19-10/h1-4,9H,5H2,(H,14,17).
What are the key properties of 2-(2-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,3-thiazolidin-4-one?
2-(2-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,3-thiazolidin-4-one has a molecular weight of 329.86 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3578975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).