(5Z)-5-[[3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C25H16N4O2S3 — CID 6012685

About (5Z)-5-[[3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6012685) has the molecular formula C25H16N4O2S3 and a molecular weight of 500.63 g/mol. Its IUPAC name is (5Z)-5-[[3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6012685
• Molecular Formula: C25H16N4O2S3
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.04
• IUPAC Name: (5Z)-5-[[3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2nc3ccccc3s2)SC(=S)N1Cc1ccco1
• InChI: InChI=1S/C25H16N4O2S3/c30-24-21(34-25(32)28(24)15-18-9-6-12-31-18)13-16-14-29(17-7-2-1-3-8-17)27-22(16)23-26-19-10-4-5-11-20(19)33-23/h1-14H,15H2/b21-13-
• InChIKey: BTBLJXRSACYMIK-BKUYFWCQSA-N
• XLogP: 6.14
• TPSA: 64.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6012685) is (5Z)-5-[[3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2nc3ccccc3s2)SC(=S)N1Cc1ccco1.

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

The InChIKey is BTBLJXRSACYMIK-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H16N4O2S3/c30-24-21(34-25(32)28(24)15-18-9-6-12-31-18)13-16-14-29(17-7-2-1-3-8-17)27-22(16)23-26-19-10-4-5-11-20(19)33-23/h1-14H,15H2/b21-13-.

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

(5Z)-5-[[3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 500.63 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6012685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).