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

C31H27Cl2N3O3S2 — CID 44615504

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

(5Z)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 44615504) has the molecular formula C31H27Cl2N3O3S2 and a molecular weight of 624.62 g/mol. Its IUPAC name is (5Z)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 44615504
• Molecular Formula: C31H27Cl2N3O3S2
• Molecular Weight: 624.62 g/mol
• Exact Mass: 623.09
• IUPAC Name: (5Z)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3Cl)cc2)SC1=S
• InChI: InChI=1S/C31H27Cl2N3O3S2/c1-2-38-16-6-15-35-30(37)28(41-31(35)40)17-23-19-36(25-7-4-3-5-8-25)34-29(23)21-10-13-26(14-11-21)39-20-22-9-12-24(32)18-27(22)33/h3-5,7-14,17-19H,2,6,15-16,20H2,1H3/b28-17-
• InChIKey: ORWYRGVSVGZWRL-QRQIAZFYSA-N
• XLogP: 8.05
• TPSA: 56.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.62
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 44615504) is (5Z)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3Cl)cc2)SC1=S.

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

The InChIKey is ORWYRGVSVGZWRL-QRQIAZFYSA-N. The full InChI is InChI=1S/C31H27Cl2N3O3S2/c1-2-38-16-6-15-35-30(37)28(41-31(35)40)17-23-19-36(25-7-4-3-5-8-25)34-29(23)21-10-13-26(14-11-21)39-20-22-9-12-24(32)18-27(22)33/h3-5,7-14,17-19H,2,6,15-16,20H2,1H3/b28-17-.

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

(5Z)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 624.62 g/mol, XLogP of 8.05, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 44615504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).