N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide

C24H24N4OS — CID 50880230

About N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide

N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide (PubChem CID 50880230) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
• PubChem CID: 50880230
• Molecular Formula: C24H24N4OS
• Molecular Weight: 416.55 g/mol
• Exact Mass: 416.17
• IUPAC Name: N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
• SMILES: CC/C(C)=N\Nc1nc2cc(C)c(NC(=O)c3cccc4ccccc34)c(C)c2s1
• InChI: InChI=1S/C24H24N4OS/c1-5-15(3)27-28-24-25-20-13-14(2)21(16(4)22(20)30-24)26-23(29)19-12-8-10-17-9-6-7-11-18(17)19/h6-13H,5H2,1-4H3,(H,25,28)(H,26,29)/b27-15-
• InChIKey: AGRXUUFAMVJITA-DICXZTSXSA-N
• XLogP: 6.52
• TPSA: 66.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.55
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide?

The IUPAC name of N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide (CID 50880230) is N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide.

What is the SMILES notation for N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide?

The canonical SMILES for N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide is CC/C(C)=N\Nc1nc2cc(C)c(NC(=O)c3cccc4ccccc34)c(C)c2s1.

What is the InChIKey of N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide?

The InChIKey is AGRXUUFAMVJITA-DICXZTSXSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-5-15(3)27-28-24-25-20-13-14(2)21(16(4)22(20)30-24)26-23(29)19-12-8-10-17-9-6-7-11-18(17)19/h6-13H,5H2,1-4H3,(H,25,28)(H,26,29)/b27-15-.

What are the key properties of N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide?

N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide has a molecular weight of 416.55 g/mol, XLogP of 6.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 50880230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).