2-[(5Z)-5-[[4-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C23H19ClN2O7S2 — CID 17313225

About 2-[(5Z)-5-[[4-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[4-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 17313225) has the molecular formula C23H19ClN2O7S2 and a molecular weight of 535.00 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[4-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 17313225
• Molecular Formula: C23H19ClN2O7S2
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.03
• IUPAC Name: 2-[(5Z)-5-[[4-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCOC(=O)c1cc(NC(=O)COc2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2)ccc1Cl
• InChI: InChI=1S/C23H19ClN2O7S2/c1-2-32-22(31)16-10-14(5-8-17(16)24)25-19(27)12-33-15-6-3-13(4-7-15)9-18-21(30)26(11-20(28)29)23(34)35-18/h3-10H,2,11-12H2,1H3,(H,25,27)(H,28,29)/b18-9-
• InChIKey: HPCBYYDJBUQPHB-NVMNQCDNSA-N
• XLogP: 3.82
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[4-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5Z)-5-[[4-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 17313225) is 2-[(5Z)-5-[[4-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5Z)-5-[[4-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5Z)-5-[[4-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCOC(=O)c1cc(NC(=O)COc2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2)ccc1Cl.

What is the InChIKey of 2-[(5Z)-5-[[4-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is HPCBYYDJBUQPHB-NVMNQCDNSA-N. The full InChI is InChI=1S/C23H19ClN2O7S2/c1-2-32-22(31)16-10-14(5-8-17(16)24)25-19(27)12-33-15-6-3-13(4-7-15)9-18-21(30)26(11-20(28)29)23(34)35-18/h3-10H,2,11-12H2,1H3,(H,25,27)(H,28,29)/b18-9-.

What are the key properties of 2-[(5Z)-5-[[4-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5Z)-5-[[4-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 535.00 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[4-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 17313225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).