4-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-N-(2-methylsulfanylethyl)benzene-1,2-diamine

C27H31N3O2S3 — CID 71568434

About 4-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-N-(2-methylsulfanylethyl)benzene-1,2-diamine

4-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-N-(2-methylsulfanylethyl)benzene-1,2-diamine (PubChem CID 71568434) has the molecular formula C27H31N3O2S3 and a molecular weight of 525.77 g/mol. Its IUPAC name is 4-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-N-(2-methylsulfanylethyl)benzene-1,2-diamine.

Molecular Properties

• Compound Name: 4-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-N-(2-methylsulfanylethyl)benzene-1,2-diamine
• PubChem CID: 71568434
• Molecular Formula: C27H31N3O2S3
• Molecular Weight: 525.77 g/mol
• Exact Mass: 525.16
• IUPAC Name: 4-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-N-(2-methylsulfanylethyl)benzene-1,2-diamine
• SMILES: COc1ccc(CSCCNc2ccc(-c3nc4ccc(OC)cc4s3)cc2NCCSC)cc1
• InChI: InChI=1S/C27H31N3O2S3/c1-31-21-7-4-19(5-8-21)18-34-15-13-28-23-10-6-20(16-25(23)29-12-14-33-3)27-30-24-11-9-22(32-2)17-26(24)35-27/h4-11,16-17,28-29H,12-15,18H2,1-3H3
• InChIKey: FTLGCOIICKLERZ-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 55.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.77
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-N-(2-methylsulfanylethyl)benzene-1,2-diamine?

The IUPAC name of 4-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-N-(2-methylsulfanylethyl)benzene-1,2-diamine (CID 71568434) is 4-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-N-(2-methylsulfanylethyl)benzene-1,2-diamine.

What is the SMILES notation for 4-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-N-(2-methylsulfanylethyl)benzene-1,2-diamine?

The canonical SMILES for 4-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-N-(2-methylsulfanylethyl)benzene-1,2-diamine is COc1ccc(CSCCNc2ccc(-c3nc4ccc(OC)cc4s3)cc2NCCSC)cc1.

What is the InChIKey of 4-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-N-(2-methylsulfanylethyl)benzene-1,2-diamine?

The InChIKey is FTLGCOIICKLERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S3/c1-31-21-7-4-19(5-8-21)18-34-15-13-28-23-10-6-20(16-25(23)29-12-14-33-3)27-30-24-11-9-22(32-2)17-26(24)35-27/h4-11,16-17,28-29H,12-15,18H2,1-3H3.

What are the key properties of 4-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-N-(2-methylsulfanylethyl)benzene-1,2-diamine?

4-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-N-(2-methylsulfanylethyl)benzene-1,2-diamine has a molecular weight of 525.77 g/mol, XLogP of 7.10, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-N-(2-methylsulfanylethyl)benzene-1,2-diamine is sourced from PubChem (CID 71568434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).