(3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(4,5-dichlorothiophen-2-yl)sulfanyl-3-fluoropropanamide

C21H16Cl4FN3OS2 — CID 146293788

About (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(4,5-dichlorothiophen-2-yl)sulfanyl-3-fluoropropanamide

(3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(4,5-dichlorothiophen-2-yl)sulfanyl-3-fluoropropanamide (PubChem CID 146293788) has the molecular formula C21H16Cl4FN3OS2 and a molecular weight of 551.32 g/mol. Its IUPAC name is (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(4,5-dichlorothiophen-2-yl)sulfanyl-3-fluoropropanamide.

Molecular Properties

• Compound Name: (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(4,5-dichlorothiophen-2-yl)sulfanyl-3-fluoropropanamide
• PubChem CID: 146293788
• Molecular Formula: C21H16Cl4FN3OS2
• Molecular Weight: 551.32 g/mol
• Exact Mass: 548.95
• IUPAC Name: (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(4,5-dichlorothiophen-2-yl)sulfanyl-3-fluoropropanamide
• SMILES: O=C(C/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NSc1cc(Cl)c(Cl)s1
• InChI: InChI=1S/C21H16Cl4FN3OS2/c22-13-5-4-12(15(23)6-13)10-29-20-11(9-27-29)2-1-3-14(20)17(26)8-18(30)28-32-19-7-16(24)21(25)31-19/h4-7,9H,1-3,8,10H2,(H,28,30)/b17-14-
• InChIKey: MVEFHVUATMXYTC-VKAVYKQESA-N
• XLogP: 7.84
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.32
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(4,5-dichlorothiophen-2-yl)sulfanyl-3-fluoropropanamide?

The IUPAC name of (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(4,5-dichlorothiophen-2-yl)sulfanyl-3-fluoropropanamide (CID 146293788) is (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(4,5-dichlorothiophen-2-yl)sulfanyl-3-fluoropropanamide.

What is the SMILES notation for (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(4,5-dichlorothiophen-2-yl)sulfanyl-3-fluoropropanamide?

The canonical SMILES for (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(4,5-dichlorothiophen-2-yl)sulfanyl-3-fluoropropanamide is O=C(C/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NSc1cc(Cl)c(Cl)s1.

What is the InChIKey of (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(4,5-dichlorothiophen-2-yl)sulfanyl-3-fluoropropanamide?

The InChIKey is MVEFHVUATMXYTC-VKAVYKQESA-N. The full InChI is InChI=1S/C21H16Cl4FN3OS2/c22-13-5-4-12(15(23)6-13)10-29-20-11(9-27-29)2-1-3-14(20)17(26)8-18(30)28-32-19-7-16(24)21(25)31-19/h4-7,9H,1-3,8,10H2,(H,28,30)/b17-14-.

What are the key properties of (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(4,5-dichlorothiophen-2-yl)sulfanyl-3-fluoropropanamide?

(3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(4,5-dichlorothiophen-2-yl)sulfanyl-3-fluoropropanamide has a molecular weight of 551.32 g/mol, XLogP of 7.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(4,5-dichlorothiophen-2-yl)sulfanyl-3-fluoropropanamide is sourced from PubChem (CID 146293788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).