2-[4-[(1,3-benzothiazol-5-ylamino)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid

C24H18F3N5O3S — CID 171930293

About 2-[4-[(1,3-benzothiazol-5-ylamino)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid

2-[4-[(1,3-benzothiazol-5-ylamino)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171930293) has the molecular formula C24H18F3N5O3S and a molecular weight of 513.50 g/mol. Its IUPAC name is 2-[4-[(1,3-benzothiazol-5-ylamino)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[(1,3-benzothiazol-5-ylamino)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 171930293
• Molecular Formula: C24H18F3N5O3S
• Molecular Weight: 513.50 g/mol
• Exact Mass: 513.11
• IUPAC Name: 2-[4-[(1,3-benzothiazol-5-ylamino)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: NC(=O)c1cccc2cn(-c3ccc(CNc4ccc5scnc5c4)cc3)nc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H17N5OS.C2HF3O2/c23-22(28)18-3-1-2-15-12-27(26-21(15)18)17-7-4-14(5-8-17)11-24-16-6-9-20-19(10-16)25-13-29-20;3-2(4,5)1(6)7/h1-10,12-13,24H,11H2,(H2,23,28);(H,6,7)
• InChIKey: NFBDZCSYOCRGAM-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 123.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.50
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,3-benzothiazol-5-ylamino)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-[(1,3-benzothiazol-5-ylamino)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 171930293) is 2-[4-[(1,3-benzothiazol-5-ylamino)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-[(1,3-benzothiazol-5-ylamino)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-[(1,3-benzothiazol-5-ylamino)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)c1cccc2cn(-c3ccc(CNc4ccc5scnc5c4)cc3)nc12.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-[(1,3-benzothiazol-5-ylamino)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is NFBDZCSYOCRGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5OS.C2HF3O2/c23-22(28)18-3-1-2-15-12-27(26-21(15)18)17-7-4-14(5-8-17)11-24-16-6-9-20-19(10-16)25-13-29-20;3-2(4,5)1(6)7/h1-10,12-13,24H,11H2,(H2,23,28);(H,6,7).

What are the key properties of 2-[4-[(1,3-benzothiazol-5-ylamino)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid?

2-[4-[(1,3-benzothiazol-5-ylamino)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 513.50 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1,3-benzothiazol-5-ylamino)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171930293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).