2-(4-aminophenyl)-1,3-benzothiazol-5-amine;2-(4-aminophenyl)-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-5-methyl-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-6-methyl-1,3-benzothiazol-5-amine

C54H48N12S4 — CID 158505005

About 2-(4-aminophenyl)-1,3-benzothiazol-5-amine;2-(4-aminophenyl)-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-5-methyl-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-6-methyl-1,3-benzothiazol-5-amine

2-(4-aminophenyl)-1,3-benzothiazol-5-amine;2-(4-aminophenyl)-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-5-methyl-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-6-methyl-1,3-benzothiazol-5-amine (PubChem CID 158505005) has the molecular formula C54H48N12S4 and a molecular weight of 993.33 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1,3-benzothiazol-5-amine;2-(4-aminophenyl)-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-5-methyl-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-6-methyl-1,3-benzothiazol-5-amine.

Molecular Properties

• Compound Name: 2-(4-aminophenyl)-1,3-benzothiazol-5-amine;2-(4-aminophenyl)-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-5-methyl-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-6-methyl-1,3-benzothiazol-5-amine
• PubChem CID: 158505005
• Molecular Formula: C54H48N12S4
• Molecular Weight: 993.33 g/mol
• Exact Mass: 992.30
• IUPAC Name: 2-(4-aminophenyl)-1,3-benzothiazol-5-amine;2-(4-aminophenyl)-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-5-methyl-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-6-methyl-1,3-benzothiazol-5-amine
• SMILES: Cc1cc2nc(-c3ccc(N)cc3)sc2cc1N.Cc1cc2sc(-c3ccc(N)cc3)nc2cc1N.Nc1ccc(-c2nc3cc(N)ccc3s2)cc1.Nc1ccc(-c2nc3ccc(N)cc3s2)cc1
• InChI: InChI=1S/2C14H13N3S.2C13H11N3S/c1-8-6-13-12(7-11(8)16)17-14(18-13)9-2-4-10(15)5-3-9;1-8-6-12-13(7-11(8)16)18-14(17-12)9-2-4-10(15)5-3-9;14-9-3-1-8(2-4-9)13-16-11-7-10(15)5-6-12(11)17-13;14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h2*2-7H,15-16H2,1H3;2*1-7H,14-15H2
• InChIKey: HKIZLLWNVRTXJI-UHFFFAOYSA-N
• XLogP: 13.13
• TPSA: 259.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	993.33
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1,3-benzothiazol-5-amine;2-(4-aminophenyl)-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-5-methyl-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-6-methyl-1,3-benzothiazol-5-amine?

The IUPAC name of 2-(4-aminophenyl)-1,3-benzothiazol-5-amine;2-(4-aminophenyl)-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-5-methyl-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-6-methyl-1,3-benzothiazol-5-amine (CID 158505005) is 2-(4-aminophenyl)-1,3-benzothiazol-5-amine;2-(4-aminophenyl)-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-5-methyl-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-6-methyl-1,3-benzothiazol-5-amine.

What is the SMILES notation for 2-(4-aminophenyl)-1,3-benzothiazol-5-amine;2-(4-aminophenyl)-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-5-methyl-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-6-methyl-1,3-benzothiazol-5-amine?

The canonical SMILES for 2-(4-aminophenyl)-1,3-benzothiazol-5-amine;2-(4-aminophenyl)-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-5-methyl-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-6-methyl-1,3-benzothiazol-5-amine is Cc1cc2nc(-c3ccc(N)cc3)sc2cc1N.Cc1cc2sc(-c3ccc(N)cc3)nc2cc1N.Nc1ccc(-c2nc3cc(N)ccc3s2)cc1.Nc1ccc(-c2nc3ccc(N)cc3s2)cc1.

What is the InChIKey of 2-(4-aminophenyl)-1,3-benzothiazol-5-amine;2-(4-aminophenyl)-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-5-methyl-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-6-methyl-1,3-benzothiazol-5-amine?

The InChIKey is HKIZLLWNVRTXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H13N3S.2C13H11N3S/c1-8-6-13-12(7-11(8)16)17-14(18-13)9-2-4-10(15)5-3-9;1-8-6-12-13(7-11(8)16)18-14(17-12)9-2-4-10(15)5-3-9;14-9-3-1-8(2-4-9)13-16-11-7-10(15)5-6-12(11)17-13;14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h2*2-7H,15-16H2,1H3;2*1-7H,14-15H2.

What are the key properties of 2-(4-aminophenyl)-1,3-benzothiazol-5-amine;2-(4-aminophenyl)-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-5-methyl-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-6-methyl-1,3-benzothiazol-5-amine?

2-(4-aminophenyl)-1,3-benzothiazol-5-amine;2-(4-aminophenyl)-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-5-methyl-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-6-methyl-1,3-benzothiazol-5-amine has a molecular weight of 993.33 g/mol, XLogP of 13.13, 4 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminophenyl)-1,3-benzothiazol-5-amine;2-(4-aminophenyl)-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-5-methyl-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-6-methyl-1,3-benzothiazol-5-amine is sourced from PubChem (CID 158505005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).