4-[3-[(5Z)-5-[[3-(2,5-dichlorophenyl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid

C28H22Cl2N2O6S2 — CID 58642995

About 4-[3-[(5Z)-5-[[3-(2,5-dichlorophenyl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid

4-[3-[(5Z)-5-[[3-(2,5-dichlorophenyl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid (PubChem CID 58642995) has the molecular formula C28H22Cl2N2O6S2 and a molecular weight of 617.53 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[3-(2,5-dichlorophenyl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[3-(2,5-dichlorophenyl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid
• PubChem CID: 58642995
• Molecular Formula: C28H22Cl2N2O6S2
• Molecular Weight: 617.53 g/mol
• Exact Mass: 616.03
• IUPAC Name: 4-[3-[(5Z)-5-[[3-(2,5-dichlorophenyl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)ccc1NC(=O)CCN1C(=O)/C(=C/c2ccc(OC)c(-c3cc(Cl)ccc3Cl)c2)SC1=S
• InChI: InChI=1S/C28H22Cl2N2O6S2/c1-37-22-8-3-15(11-19(22)18-14-17(29)5-6-20(18)30)12-24-26(34)32(28(39)40-24)10-9-25(33)31-21-7-4-16(27(35)36)13-23(21)38-2/h3-8,11-14H,9-10H2,1-2H3,(H,31,33)(H,35,36)/b24-12-
• InChIKey: XPLPMGLKZCOLFC-MSXFZWOLSA-N
• XLogP: 6.61
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.53
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 4-[3-[(5Z)-5-[[3-(2,5-dichlorophenyl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[3-(2,5-dichlorophenyl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid (CID 58642995) is 4-[3-[(5Z)-5-[[3-(2,5-dichlorophenyl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid.

What is the SMILES notation for 4-[3-[(5Z)-5-[[3-(2,5-dichlorophenyl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid?

The canonical SMILES for 4-[3-[(5Z)-5-[[3-(2,5-dichlorophenyl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NC(=O)CCN1C(=O)/C(=C/c2ccc(OC)c(-c3cc(Cl)ccc3Cl)c2)SC1=S.

What is the InChIKey of 4-[3-[(5Z)-5-[[3-(2,5-dichlorophenyl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid?

The InChIKey is XPLPMGLKZCOLFC-MSXFZWOLSA-N. The full InChI is InChI=1S/C28H22Cl2N2O6S2/c1-37-22-8-3-15(11-19(22)18-14-17(29)5-6-20(18)30)12-24-26(34)32(28(39)40-24)10-9-25(33)31-21-7-4-16(27(35)36)13-23(21)38-2/h3-8,11-14H,9-10H2,1-2H3,(H,31,33)(H,35,36)/b24-12-.

What are the key properties of 4-[3-[(5Z)-5-[[3-(2,5-dichlorophenyl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid?

4-[3-[(5Z)-5-[[3-(2,5-dichlorophenyl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid has a molecular weight of 617.53 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[3-(2,5-dichlorophenyl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 58642995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).