5-[(3,4-dimethoxyphenyl)methylidene]-3-(3-nitrobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C19H14N2O6S2 — CID 171132407

IUPAC5-[(3,4-dimethoxyphenyl)methylidene]-3-(3-nitrobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=C2SC(=S)N(C(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1OC
InChIInChI=1S/C19H14N2O6S2/c1-26-14-7-6-11(8-15(14)27-2)9-16-18(23)20(19(28)29-16)17(22)12-4-3-5-13(10-12)21(24)25/h3-10H,1-2H3
InChIKeyFDWUIOBWCOKBEZ-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.65
Rot. Bonds5

About 5-[(3,4-dimethoxyphenyl)methylidene]-3-(3-nitrobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(3,4-dimethoxyphenyl)methylidene]-3-(3-nitrobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 171132407) has the molecular formula C19H14N2O6S2 and a molecular weight of 430.46 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methylidene]-3-(3-nitrobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methylidene]-3-(3-nitrobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID171132407
Molecular FormulaC19H14N2O6S2
Molecular Weight430.46 g/mol
Exact Mass430.03
IUPAC Name5-[(3,4-dimethoxyphenyl)methylidene]-3-(3-nitrobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=C2SC(=S)N(C(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1OC
InChIInChI=1S/C19H14N2O6S2/c1-26-14-7-6-11(8-15(14)27-2)9-16-18(23)20(19(28)29-16)17(22)12-4-3-5-13(10-12)21(24)25/h3-10H,1-2H3
InChIKeyFDWUIOBWCOKBEZ-UHFFFAOYSA-N
XLogP3.65
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', '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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3-nitrophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21160233
[4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-nitrobenzoate
CID 2892294
[2-methoxy-4-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate
CID 6511439
[2-methoxy-4-[[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate
CID 4107773
(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126361721
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719607
2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)acetamide
CID 34886657
4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide
CID 2912235
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 4758032
(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126358244
(5E)-5-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871769
(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351031

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methylidene]-3-(3-nitrobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methylidene]-3-(3-nitrobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 171132407) is 5-[(3,4-dimethoxyphenyl)methylidene]-3-(3-nitrobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methylidene]-3-(3-nitrobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methylidene]-3-(3-nitrobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(C=C2SC(=S)N(C(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methylidene]-3-(3-nitrobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FDWUIOBWCOKBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O6S2/c1-26-14-7-6-11(8-15(14)27-2)9-16-18(23)20(19(28)29-16)17(22)12-4-3-5-13(10-12)21(24)25/h3-10H,1-2H3.
What are the key properties of 5-[(3,4-dimethoxyphenyl)methylidene]-3-(3-nitrobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(3,4-dimethoxyphenyl)methylidene]-3-(3-nitrobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 430.46 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methylidene]-3-(3-nitrobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 171132407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).