3-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H15N3O5S2 — CID 6898426

IUPAC3-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=N/N2C(=O)CSC2=S)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N3O5S2/c1-25-16-8-13(9-19-20-17(22)11-28-18(20)27)4-7-15(16)26-10-12-2-5-14(6-3-12)21(23)24/h2-9H,10-11H2,1H3/b19-9+
InChIKeyKYRSNVDAHONCQR-DJKKODMXSA-N
MW417.47 g/mol
LogP3.38
Rot. Bonds7

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

3-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6898426) has the molecular formula C18H15N3O5S2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6898426
Molecular FormulaC18H15N3O5S2
Molecular Weight417.47 g/mol
Exact Mass417.05
IUPAC Name3-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=N/N2C(=O)CSC2=S)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N3O5S2/c1-25-16-8-13(9-19-20-17(22)11-28-18(20)27)4-7-15(16)26-10-12-2-5-14(6-3-12)21(23)24/h2-9H,10-11H2,1H3/b19-9+
InChIKeyKYRSNVDAHONCQR-DJKKODMXSA-N
XLogP3.38
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 17026335
4-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2858935
(1R,2S,6S,7R,8S,10S)-4-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98078654
(NE)-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898086
3-[(E)-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5348807
3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23883962
3-[(E)-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17026288
(Z)-1-[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]-N-morpholin-4-ylmethanimine
CID 9143313
[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] furan-2-carboxylate
CID 23934391
(5E)-3-ethyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2296666
[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 3303163
3-[[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44537532

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6898426) is 3-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=N/N2C(=O)CSC2=S)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KYRSNVDAHONCQR-DJKKODMXSA-N. The full InChI is InChI=1S/C18H15N3O5S2/c1-25-16-8-13(9-19-20-17(22)11-28-18(20)27)4-7-15(16)26-10-12-2-5-14(6-3-12)21(23)24/h2-9H,10-11H2,1H3/b19-9+.
What are the key properties of 3-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 417.47 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6898426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).