(5Z)-5-[(4-chlorophenyl)methylidene]-3-(4-methyl-9H-xanthen-9-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

C24H16ClNO2S2 — CID 5473901

About (5Z)-5-[(4-chlorophenyl)methylidene]-3-(4-methyl-9H-xanthen-9-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(4-chlorophenyl)methylidene]-3-(4-methyl-9H-xanthen-9-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5473901) has the molecular formula C24H16ClNO2S2 and a molecular weight of 449.98 g/mol. Its IUPAC name is (5Z)-5-[(4-chlorophenyl)methylidene]-3-(4-methyl-9H-xanthen-9-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(4-chlorophenyl)methylidene]-3-(4-methyl-9H-xanthen-9-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5473901
• Molecular Formula: C24H16ClNO2S2
• Molecular Weight: 449.98 g/mol
• Exact Mass: 449.03
• IUPAC Name: (5Z)-5-[(4-chlorophenyl)methylidene]-3-(4-methyl-9H-xanthen-9-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cccc2c1Oc1ccccc1C2N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S
• InChI: InChI=1S/C24H16ClNO2S2/c1-14-5-4-7-18-21(17-6-2-3-8-19(17)28-22(14)18)26-23(27)20(30-24(26)29)13-15-9-11-16(25)12-10-15/h2-13,21H,1H3/b20-13-
• InChIKey: UVLPIULWZIAFJH-MOSHPQCFSA-N
• XLogP: 6.74
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.98
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (5Z)-5-[(4-chlorophenyl)methylidene]-3-(4-methyl-9H-xanthen-9-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(4-chlorophenyl)methylidene]-3-(4-methyl-9H-xanthen-9-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5473901) is (5Z)-5-[(4-chlorophenyl)methylidene]-3-(4-methyl-9H-xanthen-9-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(4-chlorophenyl)methylidene]-3-(4-methyl-9H-xanthen-9-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(4-chlorophenyl)methylidene]-3-(4-methyl-9H-xanthen-9-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccc2c1Oc1ccccc1C2N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S.

What is the InChIKey of (5Z)-5-[(4-chlorophenyl)methylidene]-3-(4-methyl-9H-xanthen-9-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is UVLPIULWZIAFJH-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H16ClNO2S2/c1-14-5-4-7-18-21(17-6-2-3-8-19(17)28-22(14)18)26-23(27)20(30-24(26)29)13-15-9-11-16(25)12-10-15/h2-13,21H,1H3/b20-13-.

What are the key properties of (5Z)-5-[(4-chlorophenyl)methylidene]-3-(4-methyl-9H-xanthen-9-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(4-chlorophenyl)methylidene]-3-(4-methyl-9H-xanthen-9-yl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 449.98 g/mol, XLogP of 6.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(4-chlorophenyl)methylidene]-3-(4-methyl-9H-xanthen-9-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5473901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).