(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

C21H17N3O4S2 — CID 6533008

About (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6533008) has the molecular formula C21H17N3O4S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6533008
• Molecular Formula: C21H17N3O4S2
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.07
• IUPAC Name: (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1c(N2C(=O)/C(=C/c3ccc(O)c(O)c3)SC2=S)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C21H17N3O4S2/c1-12-18(20(28)24(22(12)2)14-6-4-3-5-7-14)23-19(27)17(30-21(23)29)11-13-8-9-15(25)16(26)10-13/h3-11,25-26H,1-2H3/b17-11-
• InChIKey: NJMBBMHRLJAZDF-BOPFTXTBSA-N
• XLogP: 3.30
• TPSA: 87.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	3.30
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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[(3,4-dihydroxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6533008) is (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1c(N2C(=O)/C(=C/c3ccc(O)c(O)c3)SC2=S)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NJMBBMHRLJAZDF-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H17N3O4S2/c1-12-18(20(28)24(22(12)2)14-6-4-3-5-7-14)23-19(27)17(30-21(23)29)11-13-8-9-15(25)16(26)10-13/h3-11,25-26H,1-2H3/b17-11-.

What are the key properties of (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 439.52 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6533008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).