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

C23H28N4O2S — CID 50880609

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

N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-3-propoxybenzamide (PubChem CID 50880609) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-3-propoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-3-propoxybenzamide
• PubChem CID: 50880609
• Molecular Formula: C23H28N4O2S
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.19
• IUPAC Name: N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-3-propoxybenzamide
• SMILES: CCCOc1cccc(C(=O)Nc2c(C)cc3nc(N/N=C(/C)CC)sc3c2C)c1
• InChI: InChI=1S/C23H28N4O2S/c1-6-11-29-18-10-8-9-17(13-18)22(28)25-20-14(3)12-19-21(16(20)5)30-23(24-19)27-26-15(4)7-2/h8-10,12-13H,6-7,11H2,1-5H3,(H,24,27)(H,25,28)/b26-15-
• InChIKey: YZQAEGFIRMJOGC-YSMPRRRNSA-N
• XLogP: 6.15
• TPSA: 75.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]-3-propoxybenzamide?

The IUPAC name of N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-3-propoxybenzamide (CID 50880609) is N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-3-propoxybenzamide.

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

The canonical SMILES for N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-3-propoxybenzamide is CCCOc1cccc(C(=O)Nc2c(C)cc3nc(N/N=C(/C)CC)sc3c2C)c1.

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

The InChIKey is YZQAEGFIRMJOGC-YSMPRRRNSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-6-11-29-18-10-8-9-17(13-18)22(28)25-20-14(3)12-19-21(16(20)5)30-23(24-19)27-26-15(4)7-2/h8-10,12-13H,6-7,11H2,1-5H3,(H,24,27)(H,25,28)/b26-15-.

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

N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-3-propoxybenzamide has a molecular weight of 424.57 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3-propoxybenzamide is sourced from PubChem (CID 50880609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).