methyl 4-[[3-[(3-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

C19H14N2O5S2 — CID 2770124

IUPACmethyl 4-[[3-[(3-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2SC(=S)N(NC(=O)c3cccc(O)c3)C2=O)cc1
InChIInChI=1S/C19H14N2O5S2/c1-26-18(25)12-7-5-11(6-8-12)9-15-17(24)21(19(27)28-15)20-16(23)13-3-2-4-14(22)10-13/h2-10,22H,1H3,(H,20,23)
InChIKeyQKXYAXIRRUUVLV-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.72
Rot. Bonds4

About methyl 4-[[3-[(3-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[[3-[(3-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 2770124) has the molecular formula C19H14N2O5S2 and a molecular weight of 414.46 g/mol. Its IUPAC name is methyl 4-[[3-[(3-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(3-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID2770124
Molecular FormulaC19H14N2O5S2
Molecular Weight414.46 g/mol
Exact Mass414.03
IUPAC Namemethyl 4-[[3-[(3-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2SC(=S)N(NC(=O)c3cccc(O)c3)C2=O)cc1
InChIInChI=1S/C19H14N2O5S2/c1-26-18(25)12-7-5-11(6-8-12)9-15-17(24)21(19(27)28-15)20-16(23)13-3-2-4-14(22)10-13/h2-10,22H,1H3,(H,20,23)
InChIKeyQKXYAXIRRUUVLV-UHFFFAOYSA-N
XLogP2.72
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
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'}

Analyze methyl 4-[[3-[(3-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate with MolForge

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Related Compounds

N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybenzamide
CID 1226071
N-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybenzamide
CID 6236535
2-[4-[(Z)-[3-[(3-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43861230
N-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybenzamide
CID 27432021
methyl 4-[(Z)-[3-[(2-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 19176768
methyl 4-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126344462
4-chloro-N-[(5E)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200495
N-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybenzamide
CID 1387303
3-hydroxy-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 2023149
[4-[(E)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 126349490
3-hydroxy-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6207167
N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1498764

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(3-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[(3-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 2770124) is methyl 4-[[3-[(3-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[(3-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[(3-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(C=C2SC(=S)N(NC(=O)c3cccc(O)c3)C2=O)cc1.
What is the InChIKey of methyl 4-[[3-[(3-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is QKXYAXIRRUUVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O5S2/c1-26-18(25)12-7-5-11(6-8-12)9-15-17(24)21(19(27)28-15)20-16(23)13-3-2-4-14(22)10-13/h2-10,22H,1H3,(H,20,23).
What are the key properties of methyl 4-[[3-[(3-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 4-[[3-[(3-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 414.46 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(3-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 2770124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).