2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide

C20H18N2O4S2 — CID 16631534

IUPAC2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)N2C(=O)/C(=C/c3cccc(O)c3)SC2=S)cc1
InChIInChI=1S/C20H18N2O4S2/c1-12(18(24)21-14-6-8-16(26-2)9-7-14)22-19(25)17(28-20(22)27)11-13-4-3-5-15(23)10-13/h3-12,23H,1-2H3,(H,21,24)/b17-11-
InChIKeyGZJIXLCDXNLVJX-BOPFTXTBSA-N
MW414.51 g/mol
LogP3.63
Rot. Bonds5

About 2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide

2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide (PubChem CID 16631534) has the molecular formula C20H18N2O4S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide
PubChem CID16631534
Molecular FormulaC20H18N2O4S2
Molecular Weight414.51 g/mol
Exact Mass414.07
IUPAC Name2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)N2C(=O)/C(=C/c3cccc(O)c3)SC2=S)cc1
InChIInChI=1S/C20H18N2O4S2/c1-12(18(24)21-14-6-8-16(26-2)9-7-14)22-19(25)17(28-20(22)27)11-13-4-3-5-15(23)10-13/h3-12,23H,1-2H3,(H,21,24)/b17-11-
InChIKeyGZJIXLCDXNLVJX-BOPFTXTBSA-N
XLogP3.63
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16631510
4-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 16631603
N-(4-methoxyphenyl)-2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16631525
N-(4-methoxyphenyl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16631522
2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)propanamide
CID 16631647
2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)propanamide
CID 16631368
2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 16631472
2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)propanamide
CID 16631352
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)propanamide
CID 16631382
methyl 2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 3770940
2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide
CID 16631674
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 16631448

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide (CID 16631534) is 2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)C(C)N2C(=O)/C(=C/c3cccc(O)c3)SC2=S)cc1.
What is the InChIKey of 2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide?
The InChIKey is GZJIXLCDXNLVJX-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H18N2O4S2/c1-12(18(24)21-14-6-8-16(26-2)9-7-14)22-19(25)17(28-20(22)27)11-13-4-3-5-15(23)10-13/h3-12,23H,1-2H3,(H,21,24)/b17-11-.
What are the key properties of 2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide?
2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide has a molecular weight of 414.51 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 16631534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).