4-methyl-N-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide

C21H20N2O5S2 — CID 3795078

IUPAC4-methyl-N-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide
SMILESCOc1cc(OC)c(OC)cc1C=C1SC(=S)N(NC(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C21H20N2O5S2/c1-12-5-7-13(8-6-12)19(24)22-23-20(25)18(30-21(23)29)10-14-9-16(27-3)17(28-4)11-15(14)26-2/h5-11H,1-4H3,(H,22,24)
InChIKeyMCCGJPPXRDXJDD-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.57
Rot. Bonds6

About 4-methyl-N-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide

4-methyl-N-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide (PubChem CID 3795078) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 4-methyl-N-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide
PubChem CID3795078
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Name4-methyl-N-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide
SMILESCOc1cc(OC)c(OC)cc1C=C1SC(=S)N(NC(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C21H20N2O5S2/c1-12-5-7-13(8-6-12)19(24)22-23-20(25)18(30-21(23)29)10-14-9-16(27-3)17(28-4)11-15(14)26-2/h5-11H,1-4H3,(H,22,24)
InChIKeyMCCGJPPXRDXJDD-UHFFFAOYSA-N
XLogP3.57
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 1420026
N-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxybenzamide
CID 1418058
N-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 3360197
N-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 1359029
4-fluoro-N-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1388508
N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1498764
N-[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126189705
N-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methoxybenzamide
CID 3987423
N-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxybenzamide
CID 1417617
N-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 19200902
N-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide
CID 34889593
[2-methoxy-4-[[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate
CID 4107773

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 4-methyl-N-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide (CID 3795078) is 4-methyl-N-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 4-methyl-N-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide is COc1cc(OC)c(OC)cc1C=C1SC(=S)N(NC(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of 4-methyl-N-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is MCCGJPPXRDXJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-12-5-7-13(8-6-12)19(24)22-23-20(25)18(30-21(23)29)10-14-9-16(27-3)17(28-4)11-15(14)26-2/h5-11H,1-4H3,(H,22,24).
What are the key properties of 4-methyl-N-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide?
4-methyl-N-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 444.53 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 3795078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).