(5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H15N3O6S2 — CID 122713422

IUPAC(5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=N/N2C(=O)/C(=C\c3cc([N+](=O)[O-])ccc3O)SC2=S)c(OC)c1
InChIInChI=1S/C19H15N3O6S2/c1-27-14-5-3-11(16(9-14)28-2)10-20-21-18(24)17(30-19(21)29)8-12-7-13(22(25)26)4-6-15(12)23/h3-10,23H,1-2H3/b17-8+,20-10+
InChIKeyMUKULPBYMRBHGW-FFTIOUOVSA-N
MW445.48 g/mol
LogP3.55
Rot. Bonds6

About (5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 122713422) has the molecular formula C19H15N3O6S2 and a molecular weight of 445.48 g/mol. Its IUPAC name is (5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID122713422
Molecular FormulaC19H15N3O6S2
Molecular Weight445.48 g/mol
Exact Mass445.04
IUPAC Name(5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=N/N2C(=O)/C(=C\c3cc([N+](=O)[O-])ccc3O)SC2=S)c(OC)c1
InChIInChI=1S/C19H15N3O6S2/c1-27-14-5-3-11(16(9-14)28-2)10-20-21-18(24)17(30-19(21)29)8-12-7-13(22(25)26)4-6-15(12)23/h3-10,23H,1-2H3/b17-8+,20-10+
InChIKeyMUKULPBYMRBHGW-FFTIOUOVSA-N
XLogP3.55
TPSA114.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-4-nitrophenolate
CID 2235934
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-[(Z)-(4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6512745
(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120188
(5E)-5-benzylidene-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120217
(5Z)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135438812
(5E)-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135666887
(5E)-5-[(2-fluorophenyl)methylidene]-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120216
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4757705
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-3-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6894603
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713442
3-amino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4757751
(5Z)-3-amino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6202465

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 122713422) is (5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(/C=N/N2C(=O)/C(=C\c3cc([N+](=O)[O-])ccc3O)SC2=S)c(OC)c1.
What is the InChIKey of (5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MUKULPBYMRBHGW-FFTIOUOVSA-N. The full InChI is InChI=1S/C19H15N3O6S2/c1-27-14-5-3-11(16(9-14)28-2)10-20-21-18(24)17(30-19(21)29)8-12-7-13(22(25)26)4-6-15(12)23/h3-10,23H,1-2H3/b17-8+,20-10+.
What are the key properties of (5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 445.48 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 122713422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).