N-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C23H24N2O4S2 — CID 29402351

IUPACN-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)ccc1OCC(C)C
InChIInChI=1S/C23H24N2O4S2/c1-4-28-19-12-16(10-11-18(19)29-14-15(2)3)13-20-22(27)25(23(30)31-20)24-21(26)17-8-6-5-7-9-17/h5-13,15H,4,14H2,1-3H3,(H,24,26)/b20-13-
InChIKeyVFDZXGHOGAEJSX-MOSHPQCFSA-N
MW456.59 g/mol
LogP4.67
Rot. Bonds8

About N-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

N-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 29402351) has the molecular formula C23H24N2O4S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID29402351
Molecular FormulaC23H24N2O4S2
Molecular Weight456.59 g/mol
Exact Mass456.12
IUPAC NameN-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)ccc1OCC(C)C
InChIInChI=1S/C23H24N2O4S2/c1-4-28-19-12-16(10-11-18(19)29-14-15(2)3)13-20-22(27)25(23(30)31-20)24-21(26)17-8-6-5-7-9-17/h5-13,15H,4,14H2,1-3H3,(H,24,26)/b20-13-
InChIKeyVFDZXGHOGAEJSX-MOSHPQCFSA-N
XLogP4.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.67
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

N-[(5E)-5-[[3-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200083
3-[4-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid
CID 27424261
2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27421347
2-[4-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
CID 43863347
2-[4-[(E)-[3-[(4-tert-butylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
CID 43863355
N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200082
N-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1240270
N-[5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
CID 3574480
N-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1498872
N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
CID 3538311
2-[2-ethoxy-4-[(E)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27421360
3-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27424266

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of N-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 29402351) is N-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for N-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for N-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)ccc1OCC(C)C.
What is the InChIKey of N-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is VFDZXGHOGAEJSX-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H24N2O4S2/c1-4-28-19-12-16(10-11-18(19)29-14-15(2)3)13-20-22(27)25(23(30)31-20)24-21(26)17-8-6-5-7-9-17/h5-13,15H,4,14H2,1-3H3,(H,24,26)/b20-13-.
What are the key properties of N-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
N-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 456.59 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 29402351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).