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

C21H16ClNO2S2 — CID 6002796

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

(5Z)-3-[(2-chlorophenyl)methyl]-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6002796) has the molecular formula C21H16ClNO2S2 and a molecular weight of 413.95 g/mol. Its IUPAC name is (5Z)-3-[(2-chlorophenyl)methyl]-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[(2-chlorophenyl)methyl]-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6002796
• Molecular Formula: C21H16ClNO2S2
• Molecular Weight: 413.95 g/mol
• Exact Mass: 413.03
• IUPAC Name: (5Z)-3-[(2-chlorophenyl)methyl]-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC1Oc2ccccc2C=C1/C=C1\SC(=S)N(Cc2ccccc2Cl)C1=O
• InChI: InChI=1S/C21H16ClNO2S2/c1-13-16(10-14-6-3-5-9-18(14)25-13)11-19-20(24)23(21(26)27-19)12-15-7-2-4-8-17(15)22/h2-11,13H,12H2,1H3/b19-11-
• InChIKey: KIFVNBFHUALSJZ-ODLFYWEKSA-N
• XLogP: 5.45
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.95
LogP ≤ 5	5.45
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)-3-[(2-chlorophenyl)methyl]-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[(2-chlorophenyl)methyl]-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6002796) is (5Z)-3-[(2-chlorophenyl)methyl]-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-[(2-chlorophenyl)methyl]-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC1Oc2ccccc2C=C1/C=C1\SC(=S)N(Cc2ccccc2Cl)C1=O.

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

The InChIKey is KIFVNBFHUALSJZ-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H16ClNO2S2/c1-13-16(10-14-6-3-5-9-18(14)25-13)11-19-20(24)23(21(26)27-19)12-15-7-2-4-8-17(15)22/h2-11,13H,12H2,1H3/b19-11-.

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

(5Z)-3-[(2-chlorophenyl)methyl]-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 413.95 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(2-chlorophenyl)methyl]-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6002796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).