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

C24H24F4N6O4S2 — CID 144885608

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

2-[6-[4-[amino(methanimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide (PubChem CID 144885608) has the molecular formula C24H24F4N6O4S2 and a molecular weight of 600.62 g/mol. Its IUPAC name is 2-[6-[4-[amino(methanimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide.

Molecular Properties

• Compound Name: 2-[6-[4-[amino(methanimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide
• PubChem CID: 144885608
• Molecular Formula: C24H24F4N6O4S2
• Molecular Weight: 600.62 g/mol
• Exact Mass: 600.12
• IUPAC Name: 2-[6-[4-[amino(methanimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide
• SMILES: [H]/N=C/N(N)c1ccc(-c2cc3sc(C(C(=O)NCC(=O)NC4CC4)S(=O)(=O)CCC(F)(F)F)nc3cc2F)cc1
• InChI: InChI=1S/C24H24F4N6O4S2/c25-17-10-18-19(9-16(17)13-1-5-15(6-2-13)34(30)12-29)39-23(33-18)21(40(37,38)8-7-24(26,27)28)22(36)31-11-20(35)32-14-3-4-14/h1-2,5-6,9-10,12,14,21,29H,3-4,7-8,11,30H2,(H,31,36)(H,32,35)/b29-12+
• InChIKey: ISHUFXVPFPPZAQ-XKJRVUDJSA-N
• XLogP: 3.19
• TPSA: 158.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.62
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[6-[4-[amino(methanimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide (CID 144885608) is 2-[6-[4-[amino(methanimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide.

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

The canonical SMILES for 2-[6-[4-[amino(methanimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide is [H]/N=C/N(N)c1ccc(-c2cc3sc(C(C(=O)NCC(=O)NC4CC4)S(=O)(=O)CCC(F)(F)F)nc3cc2F)cc1.

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

The InChIKey is ISHUFXVPFPPZAQ-XKJRVUDJSA-N. The full InChI is InChI=1S/C24H24F4N6O4S2/c25-17-10-18-19(9-16(17)13-1-5-15(6-2-13)34(30)12-29)39-23(33-18)21(40(37,38)8-7-24(26,27)28)22(36)31-11-20(35)32-14-3-4-14/h1-2,5-6,9-10,12,14,21,29H,3-4,7-8,11,30H2,(H,31,36)(H,32,35)/b29-12+.

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

2-[6-[4-[amino(methanimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide has a molecular weight of 600.62 g/mol, XLogP of 3.19, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[amino(methanimidoyl)amino]phenyl]-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide is sourced from PubChem (CID 144885608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).