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

C30H24FN3O4S3 — CID 98143711

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

(5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 98143711) has the molecular formula C30H24FN3O4S3 and a molecular weight of 605.74 g/mol. Its IUPAC name is (5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 98143711
• Molecular Formula: C30H24FN3O4S3
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.09
• IUPAC Name: (5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(F)cc3)cc2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C30H24FN3O4S3/c31-23-10-6-20(7-11-23)18-38-26-12-8-21(9-13-26)28-22(17-33(32-28)24-4-2-1-3-5-24)16-27-29(35)34(30(39)40-27)25-14-15-41(36,37)19-25/h1-13,16-17,25H,14-15,18-19H2/b27-16-/t25-/m1/s1
• InChIKey: LHEINPQMRVDVTE-OSYJHYBZSA-N
• XLogP: 5.65
• TPSA: 81.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	5.65
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)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 98143711) is (5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(F)cc3)cc2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1.

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

The InChIKey is LHEINPQMRVDVTE-OSYJHYBZSA-N. The full InChI is InChI=1S/C30H24FN3O4S3/c31-23-10-6-20(7-11-23)18-38-26-12-8-21(9-13-26)28-22(17-33(32-28)24-4-2-1-3-5-24)16-27-29(35)34(30(39)40-27)25-14-15-41(36,37)19-25/h1-13,16-17,25H,14-15,18-19H2/b27-16-/t25-/m1/s1.

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

(5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 605.74 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 98143711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).