(5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-sulfanylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C28H22FN3O2S3 — CID 137454603

About (5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-sulfanylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-sulfanylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 137454603) has the molecular formula C28H22FN3O2S3 and a molecular weight of 547.70 g/mol. Its IUPAC name is (5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-sulfanylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-sulfanylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 137454603
• Molecular Formula: C28H22FN3O2S3
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.09
• IUPAC Name: (5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-sulfanylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1CCS
• InChI: InChI=1S/C28H22FN3O2S3/c29-24-9-5-4-6-20(24)18-34-23-12-10-19(11-13-23)26-21(17-32(30-26)22-7-2-1-3-8-22)16-25-27(33)31(14-15-35)28(36)37-25/h1-13,16-17,35H,14-15,18H2/b25-16-
• InChIKey: QTRSKOSVDZZZLH-XYGWBWBKSA-N
• XLogP: 6.39
• TPSA: 47.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-sulfanylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-sulfanylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 137454603) is (5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-sulfanylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-sulfanylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-sulfanylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1CCS.

What is the InChIKey of (5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-sulfanylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is QTRSKOSVDZZZLH-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H22FN3O2S3/c29-24-9-5-4-6-20(24)18-34-23-12-10-19(11-13-23)26-21(17-32(30-26)22-7-2-1-3-8-22)16-25-27(33)31(14-15-35)28(36)37-25/h1-13,16-17,35H,14-15,18H2/b25-16-.

What are the key properties of (5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-sulfanylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-sulfanylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 547.70 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-sulfanylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 137454603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).