N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide

C24H25F2N7O5S2 — CID 144885747

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide (PubChem CID 144885747) has the molecular formula C24H25F2N7O5S2 and a molecular weight of 593.64 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
• PubChem CID: 144885747
• Molecular Formula: C24H25F2N7O5S2
• Molecular Weight: 593.64 g/mol
• Exact Mass: 593.13
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
• SMILES: [H]/N=C(\N=N\N)c1ccc(-c2cc3sc(C(C(=O)NCC(=O)NC4CC4)S(=O)(=O)CCOC)nc3cc2F)cc1F
• InChI: InChI=1S/C24H25F2N7O5S2/c1-38-6-7-40(36,37)21(23(35)29-11-20(34)30-13-3-4-13)24-31-18-10-17(26)15(9-19(18)39-24)12-2-5-14(16(25)8-12)22(27)32-33-28/h2,5,8-10,13,21H,3-4,6-7,11H2,1H3,(H,29,35)(H,30,34)(H3,27,28,32)
• InChIKey: CIXHJVNSWJAHRU-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 189.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.64
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide (CID 144885747) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide.

What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?

The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide is [H]/N=C(\N=N\N)c1ccc(-c2cc3sc(C(C(=O)NCC(=O)NC4CC4)S(=O)(=O)CCOC)nc3cc2F)cc1F.

What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?

The InChIKey is CIXHJVNSWJAHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O5S2/c1-38-6-7-40(36,37)21(23(35)29-11-20(34)30-13-3-4-13)24-31-18-10-17(26)15(9-19(18)39-24)12-2-5-14(16(25)8-12)22(27)32-33-28/h2,5,8-10,13,21H,3-4,6-7,11H2,1H3,(H,29,35)(H,30,34)(H3,27,28,32).

What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide has a molecular weight of 593.64 g/mol, XLogP of 2.39, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide is sourced from PubChem (CID 144885747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).