(3E)-N-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]propanamide

C24H20Cl2N4OS2 — CID 146293836

About (3E)-N-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]propanamide

(3E)-N-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]propanamide (PubChem CID 146293836) has the molecular formula C24H20Cl2N4OS2 and a molecular weight of 515.49 g/mol. Its IUPAC name is (3E)-N-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]propanamide.

Molecular Properties

• Compound Name: (3E)-N-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]propanamide
• PubChem CID: 146293836
• Molecular Formula: C24H20Cl2N4OS2
• Molecular Weight: 515.49 g/mol
• Exact Mass: 514.05
• IUPAC Name: (3E)-N-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]propanamide
• SMILES: O=C(C/C=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NSc1nc2ccccc2s1
• InChI: InChI=1S/C24H20Cl2N4OS2/c25-18-10-8-17(19(26)12-18)14-30-23-15(4-3-5-16(23)13-27-30)9-11-22(31)29-33-24-28-20-6-1-2-7-21(20)32-24/h1-2,6-10,12-13H,3-5,11,14H2,(H,29,31)/b15-9+
• InChIKey: UHGLKOBJUSHEFW-OQLLNIDSSA-N
• XLogP: 6.78
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-N-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]propanamide?

The IUPAC name of (3E)-N-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]propanamide (CID 146293836) is (3E)-N-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]propanamide.

What is the SMILES notation for (3E)-N-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]propanamide?

The canonical SMILES for (3E)-N-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]propanamide is O=C(C/C=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NSc1nc2ccccc2s1.

What is the InChIKey of (3E)-N-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]propanamide?

The InChIKey is UHGLKOBJUSHEFW-OQLLNIDSSA-N. The full InChI is InChI=1S/C24H20Cl2N4OS2/c25-18-10-8-17(19(26)12-18)14-30-23-15(4-3-5-16(23)13-27-30)9-11-22(31)29-33-24-28-20-6-1-2-7-21(20)32-24/h1-2,6-10,12-13H,3-5,11,14H2,(H,29,31)/b15-9+.

What are the key properties of (3E)-N-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]propanamide?

(3E)-N-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]propanamide has a molecular weight of 515.49 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-N-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]propanamide is sourced from PubChem (CID 146293836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).