3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C12H12N2O3S2 — CID 19589115

IUPAC3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(/C=N/N2C(=O)CSC2=S)c1OC
InChIInChI=1S/C12H12N2O3S2/c1-16-9-5-3-4-8(11(9)17-2)6-13-14-10(15)7-19-12(14)18/h3-6H,7H2,1-2H3/b13-6+
InChIKeyKNUSJMVYPRNZTF-AWNIVKPZSA-N
MW296.37 g/mol
LogP1.90
Rot. Bonds4

About 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 19589115) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID19589115
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(/C=N/N2C(=O)CSC2=S)c1OC
InChIInChI=1S/C12H12N2O3S2/c1-16-9-5-3-4-8(11(9)17-2)6-13-14-10(15)7-19-12(14)18/h3-6H,7H2,1-2H3/b13-6+
InChIKeyKNUSJMVYPRNZTF-AWNIVKPZSA-N
XLogP1.90
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126356447
2-sulfanylidene-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazolidin-4-one
CID 23848886
2-sulfanylidene-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazolidin-4-one
CID 124581257
3-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351183
3-[(4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352277
3-[(E)-(4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5341305
3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23883962
3-(quinolin-8-ylmethylideneamino)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4893215
(1R,2R,6R,7R)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98646639
3-[(E)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334949
(1S,2R,6R,7S,8R,10R)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763664
(1R,2S,6R,7R,8S,10S)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98093121

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 19589115) is 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cccc(/C=N/N2C(=O)CSC2=S)c1OC.
What is the InChIKey of 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KNUSJMVYPRNZTF-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c1-16-9-5-3-4-8(11(9)17-2)6-13-14-10(15)7-19-12(14)18/h3-6H,7H2,1-2H3/b13-6+.
What are the key properties of 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 296.37 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 19589115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).