(3,4-dimethoxyphenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone

C12H13NO3S2 — CID 648036

IUPAC(3,4-dimethoxyphenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone
SMILESCOc1ccc(C(=O)N2CCSC2=S)cc1OC
InChIInChI=1S/C12H13NO3S2/c1-15-9-4-3-8(7-10(9)16-2)11(14)13-5-6-18-12(13)17/h3-4,7H,5-6H2,1-2H3
InChIKeyWCBLMXIHSQIOQM-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.18
Rot. Bonds3

About (3,4-dimethoxyphenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone

(3,4-dimethoxyphenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone (PubChem CID 648036) has the molecular formula C12H13NO3S2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone
PubChem CID648036
Molecular FormulaC12H13NO3S2
Molecular Weight283.37 g/mol
Exact Mass283.03
IUPAC Name(3,4-dimethoxyphenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone
SMILESCOc1ccc(C(=O)N2CCSC2=S)cc1OC
InChIInChI=1S/C12H13NO3S2/c1-15-9-4-3-8(7-10(9)16-2)11(14)13-5-6-18-12(13)17/h3-4,7H,5-6H2,1-2H3
InChIKeyWCBLMXIHSQIOQM-UHFFFAOYSA-N
XLogP2.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.18
H-Bond Donors ≤ 50
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 (3,4-dimethoxyphenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone (CID 648036) is (3,4-dimethoxyphenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone is COc1ccc(C(=O)N2CCSC2=S)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
The InChIKey is WCBLMXIHSQIOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S2/c1-15-9-4-3-8(7-10(9)16-2)11(14)13-5-6-18-12(13)17/h3-4,7H,5-6H2,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
(3,4-dimethoxyphenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone has a molecular weight of 283.37 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 648036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).