N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide

C28H25N5O5S — CID 135728480

About N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide

N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide (PubChem CID 135728480) has the molecular formula C28H25N5O5S and a molecular weight of 543.61 g/mol. Its IUPAC name is N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide
• PubChem CID: 135728480
• Molecular Formula: C28H25N5O5S
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.16
• IUPAC Name: N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide
• SMILES: COc1cc(C(=O)N/N=C(\C)c2c(-c3ccccc3)[nH]n(-c3nc4ccccc4s3)c2=O)cc(OC)c1OC
• InChI: InChI=1S/C28H25N5O5S/c1-16(30-31-26(34)18-14-20(36-2)25(38-4)21(15-18)37-3)23-24(17-10-6-5-7-11-17)32-33(27(23)35)28-29-19-12-8-9-13-22(19)39-28/h5-15,32H,1-4H3,(H,31,34)/b30-16+
• InChIKey: VBPNBMLZILYGGP-OKCVXOCRSA-N
• XLogP: 4.62
• TPSA: 119.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide (CID 135728480) is N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide.

What is the SMILES notation for N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide?

The canonical SMILES for N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N/N=C(\C)c2c(-c3ccccc3)[nH]n(-c3nc4ccccc4s3)c2=O)cc(OC)c1OC.

What is the InChIKey of N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide?

The InChIKey is VBPNBMLZILYGGP-OKCVXOCRSA-N. The full InChI is InChI=1S/C28H25N5O5S/c1-16(30-31-26(34)18-14-20(36-2)25(38-4)21(15-18)37-3)23-24(17-10-6-5-7-11-17)32-33(27(23)35)28-29-19-12-8-9-13-22(19)39-28/h5-15,32H,1-4H3,(H,31,34)/b30-16+.

What are the key properties of N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide?

N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide has a molecular weight of 543.61 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 135728480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).