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

C23H24N2O4S2 — CID 16630369

IUPACN-(4-ethoxyphenyl)-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCCOc1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)cc1
InChIInChI=1S/C23H24N2O4S2/c1-3-29-19-12-8-17(9-13-19)24-21(26)5-4-14-25-22(27)20(31-23(25)30)15-16-6-10-18(28-2)11-7-16/h6-13,15H,3-5,14H2,1-2H3,(H,24,26)/b20-15-
InChIKeyNNPZKTIXWYSBGH-HKWRFOASSA-N
MW456.59 g/mol
LogP4.71
Rot. Bonds9

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

N-(4-ethoxyphenyl)-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 16630369) has the molecular formula C23H24N2O4S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
PubChem CID16630369
Molecular FormulaC23H24N2O4S2
Molecular Weight456.59 g/mol
Exact Mass456.12
IUPAC NameN-(4-ethoxyphenyl)-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCCOc1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)cc1
InChIInChI=1S/C23H24N2O4S2/c1-3-29-19-12-8-17(9-13-19)24-21(26)5-4-14-25-22(27)20(31-23(25)30)15-16-6-10-18(28-2)11-7-16/h6-13,15H,3-5,14H2,1-2H3,(H,24,26)/b20-15-
InChIKeyNNPZKTIXWYSBGH-HKWRFOASSA-N
XLogP4.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.71
H-Bond Donors ≤ 51
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

4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)butanamide
CID 16630379
N-(4-methoxyphenyl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203467
N-(4-hydroxyphenyl)-4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 1356906
6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide
CID 4759178
6-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide
CID 16630976
6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide
CID 4759055
N-(4-methoxyphenyl)-6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 4758928
N-(4-chlorophenyl)-3-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 2894530
6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)hexanamide
CID 4759573
N-(4-ethoxyphenyl)-3-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 2268525
ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate
CID 3109902
3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)propanamide
CID 3095993

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 16630369) is N-(4-ethoxyphenyl)-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is CCOc1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The InChIKey is NNPZKTIXWYSBGH-HKWRFOASSA-N. The full InChI is InChI=1S/C23H24N2O4S2/c1-3-29-19-12-8-17(9-13-19)24-21(26)5-4-14-25-22(27)20(31-23(25)30)15-16-6-10-18(28-2)11-7-16/h6-13,15H,3-5,14H2,1-2H3,(H,24,26)/b20-15-.
What are the key properties of N-(4-ethoxyphenyl)-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
N-(4-ethoxyphenyl)-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 456.59 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 16630369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).