2-sulfanylidene-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazolidin-4-one

C13H14N2O4S2 — CID 124581257

IUPAC2-sulfanylidene-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazolidin-4-one
SMILESCOc1cc(OC)c(OC)cc1/C=N/N1C(=O)CSC1=S
InChIInChI=1S/C13H14N2O4S2/c1-17-9-5-11(19-3)10(18-2)4-8(9)6-14-15-12(16)7-21-13(15)20/h4-6H,7H2,1-3H3/b14-6+
InChIKeyIYERUAOZIUUDRI-MKMNVTDBSA-N
MW326.40 g/mol
LogP1.91
Rot. Bonds5

About 2-sulfanylidene-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazolidin-4-one

2-sulfanylidene-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazolidin-4-one (PubChem CID 124581257) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-sulfanylidene-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazolidin-4-one
PubChem CID124581257
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Name2-sulfanylidene-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazolidin-4-one
SMILESCOc1cc(OC)c(OC)cc1/C=N/N1C(=O)CSC1=S
InChIInChI=1S/C13H14N2O4S2/c1-17-9-5-11(19-3)10(18-2)4-8(9)6-14-15-12(16)7-21-13(15)20/h4-6H,7H2,1-3H3/b14-6+
InChIKeyIYERUAOZIUUDRI-MKMNVTDBSA-N
XLogP1.91
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-sulfanylidene-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazolidin-4-one
CID 23848886
3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19589115
3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23883962
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
2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126356447
3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120233
3-[(E)-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5348807
3-[(E)-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17026288
3-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351183
[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] furan-2-carboxylate
CID 23934391
3-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135478875

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazolidin-4-one?
The IUPAC name of 2-sulfanylidene-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazolidin-4-one (CID 124581257) is 2-sulfanylidene-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-sulfanylidene-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-sulfanylidene-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazolidin-4-one is COc1cc(OC)c(OC)cc1/C=N/N1C(=O)CSC1=S.
What is the InChIKey of 2-sulfanylidene-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazolidin-4-one?
The InChIKey is IYERUAOZIUUDRI-MKMNVTDBSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c1-17-9-5-11(19-3)10(18-2)4-8(9)6-14-15-12(16)7-21-13(15)20/h4-6H,7H2,1-3H3/b14-6+.
What are the key properties of 2-sulfanylidene-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazolidin-4-one?
2-sulfanylidene-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazolidin-4-one has a molecular weight of 326.40 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 124581257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).