4-amino-N-[6-[[2-[(4-aminobenzoyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]-1,3-benzothiazol-2-yl]benzamide

C28H20N6O4S3 — CID 4205104

About 4-amino-N-[6-[[2-[(4-aminobenzoyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]-1,3-benzothiazol-2-yl]benzamide

4-amino-N-[6-[[2-[(4-aminobenzoyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]-1,3-benzothiazol-2-yl]benzamide (PubChem CID 4205104) has the molecular formula C28H20N6O4S3 and a molecular weight of 600.71 g/mol. Its IUPAC name is 4-amino-N-[6-[[2-[(4-aminobenzoyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[6-[[2-[(4-aminobenzoyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]-1,3-benzothiazol-2-yl]benzamide
• PubChem CID: 4205104
• Molecular Formula: C28H20N6O4S3
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.07
• IUPAC Name: 4-amino-N-[6-[[2-[(4-aminobenzoyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]-1,3-benzothiazol-2-yl]benzamide
• SMILES: Nc1ccc(C(=O)Nc2nc3ccc(S(=O)(=O)c4ccc5nc(NC(=O)c6ccc(N)cc6)sc5c4)cc3s2)cc1
• InChI: InChI=1S/C28H20N6O4S3/c29-17-5-1-15(2-6-17)25(35)33-27-31-21-11-9-19(13-23(21)39-27)41(37,38)20-10-12-22-24(14-20)40-28(32-22)34-26(36)16-3-7-18(30)8-4-16/h1-14H,29-30H2,(H,31,33,35)(H,32,34,36)
• InChIKey: AAKVNQOFFCNHIO-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 170.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[6-[[2-[(4-aminobenzoyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]-1,3-benzothiazol-2-yl]benzamide?

The IUPAC name of 4-amino-N-[6-[[2-[(4-aminobenzoyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]-1,3-benzothiazol-2-yl]benzamide (CID 4205104) is 4-amino-N-[6-[[2-[(4-aminobenzoyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]-1,3-benzothiazol-2-yl]benzamide.

What is the SMILES notation for 4-amino-N-[6-[[2-[(4-aminobenzoyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]-1,3-benzothiazol-2-yl]benzamide?

The canonical SMILES for 4-amino-N-[6-[[2-[(4-aminobenzoyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]-1,3-benzothiazol-2-yl]benzamide is Nc1ccc(C(=O)Nc2nc3ccc(S(=O)(=O)c4ccc5nc(NC(=O)c6ccc(N)cc6)sc5c4)cc3s2)cc1.

What is the InChIKey of 4-amino-N-[6-[[2-[(4-aminobenzoyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]-1,3-benzothiazol-2-yl]benzamide?

The InChIKey is AAKVNQOFFCNHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6O4S3/c29-17-5-1-15(2-6-17)25(35)33-27-31-21-11-9-19(13-23(21)39-27)41(37,38)20-10-12-22-24(14-20)40-28(32-22)34-26(36)16-3-7-18(30)8-4-16/h1-14H,29-30H2,(H,31,33,35)(H,32,34,36).

What are the key properties of 4-amino-N-[6-[[2-[(4-aminobenzoyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]-1,3-benzothiazol-2-yl]benzamide?

4-amino-N-[6-[[2-[(4-aminobenzoyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 600.71 g/mol, XLogP of 5.41, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[6-[[2-[(4-aminobenzoyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 4205104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).