3-[2-[(E)-[3-[(2,4-dichlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

C20H14Cl2N2O5S2 — CID 27418037

IUPAC3-[2-[(E)-[3-[(2,4-dichlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1ccccc1/C=C1/SC(=S)N(NC(=O)c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C20H14Cl2N2O5S2/c21-12-5-6-13(14(22)10-12)18(27)23-24-19(28)16(31-20(24)30)9-11-3-1-2-4-15(11)29-8-7-17(25)26/h1-6,9-10H,7-8H2,(H,23,27)(H,25,26)/b16-9+
InChIKeyATOVRNAZAUEHIZ-CXUHLZMHSA-N
MW497.38 g/mol
LogP4.39
Rot. Bonds7

About 3-[2-[(E)-[3-[(2,4-dichlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

3-[2-[(E)-[3-[(2,4-dichlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 27418037) has the molecular formula C20H14Cl2N2O5S2 and a molecular weight of 497.38 g/mol. Its IUPAC name is 3-[2-[(E)-[3-[(2,4-dichlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[(E)-[3-[(2,4-dichlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID27418037
Molecular FormulaC20H14Cl2N2O5S2
Molecular Weight497.38 g/mol
Exact Mass495.97
IUPAC Name3-[2-[(E)-[3-[(2,4-dichlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1ccccc1/C=C1/SC(=S)N(NC(=O)c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C20H14Cl2N2O5S2/c21-12-5-6-13(14(22)10-12)18(27)23-24-19(28)16(31-20(24)30)9-11-3-1-2-4-15(11)29-8-7-17(25)26/h1-6,9-10H,7-8H2,(H,23,27)(H,25,26)/b16-9+
InChIKeyATOVRNAZAUEHIZ-CXUHLZMHSA-N
XLogP4.39
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 54.39
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

2-chloro-N-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 126169029
N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,4-dichlorobenzamide
CID 6201025
3-[2-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27418188
2,4-dichloro-N-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1386759
4-chloro-N-[(5E)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200652
2,4-dichloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3837640
N-[(5E)-5-[(2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200117
2,4-dichloro-N-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6207175
3-chloro-N-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1388450
3-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 27409905
2,4-dichloro-N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3722613
N-[(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide
CID 126147363

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-[3-[(2,4-dichlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 3-[2-[(E)-[3-[(2,4-dichlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 27418037) is 3-[2-[(E)-[3-[(2,4-dichlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[2-[(E)-[3-[(2,4-dichlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[2-[(E)-[3-[(2,4-dichlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is O=C(O)CCOc1ccccc1/C=C1/SC(=S)N(NC(=O)c2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of 3-[2-[(E)-[3-[(2,4-dichlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is ATOVRNAZAUEHIZ-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H14Cl2N2O5S2/c21-12-5-6-13(14(22)10-12)18(27)23-24-19(28)16(31-20(24)30)9-11-3-1-2-4-15(11)29-8-7-17(25)26/h1-6,9-10H,7-8H2,(H,23,27)(H,25,26)/b16-9+.
What are the key properties of 3-[2-[(E)-[3-[(2,4-dichlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
3-[2-[(E)-[3-[(2,4-dichlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 497.38 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-[3-[(2,4-dichlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 27418037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).