3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid

C27H22ClNO5S2 — CID 18841313

About 3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid

3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid (PubChem CID 18841313) has the molecular formula C27H22ClNO5S2 and a molecular weight of 540.06 g/mol. Its IUPAC name is 3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
• PubChem CID: 18841313
• Molecular Formula: C27H22ClNO5S2
• Molecular Weight: 540.06 g/mol
• Exact Mass: 539.06
• IUPAC Name: 3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3cc(C(=O)O)ccc3C)C2=O)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C27H22ClNO5S2/c1-3-33-23-12-18(7-11-22(23)34-15-17-5-9-20(28)10-6-17)13-24-25(30)29(27(35)36-24)21-14-19(26(31)32)8-4-16(21)2/h4-14H,3,15H2,1-2H3,(H,31,32)/b24-13-
• InChIKey: HSVXEKQARFQPBY-CFRMEGHHSA-N
• XLogP: 6.73
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.06
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid?

The IUPAC name of 3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid (CID 18841313) is 3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid.

What is the SMILES notation for 3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid?

The canonical SMILES for 3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid is CCOc1cc(/C=C2\SC(=S)N(c3cc(C(=O)O)ccc3C)C2=O)ccc1OCc1ccc(Cl)cc1.

What is the InChIKey of 3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid?

The InChIKey is HSVXEKQARFQPBY-CFRMEGHHSA-N. The full InChI is InChI=1S/C27H22ClNO5S2/c1-3-33-23-12-18(7-11-22(23)34-15-17-5-9-20(28)10-6-17)13-24-25(30)29(27(35)36-24)21-14-19(26(31)32)8-4-16(21)2/h4-14H,3,15H2,1-2H3,(H,31,32)/b24-13-.

What are the key properties of 3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid?

3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid has a molecular weight of 540.06 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid is sourced from PubChem (CID 18841313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).