4-(4-methoxyphenyl)-N-[4-[2-[(4-methyl-3a,4-dihydro-3H-1,3-benzothiazol-2-ylidene)amino]ethyl]phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine

C27H30N4OS2 — CID 143137398

About 4-(4-methoxyphenyl)-N-[4-[2-[(4-methyl-3a,4-dihydro-3H-1,3-benzothiazol-2-ylidene)amino]ethyl]phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine

4-(4-methoxyphenyl)-N-[4-[2-[(4-methyl-3a,4-dihydro-3H-1,3-benzothiazol-2-ylidene)amino]ethyl]phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine (PubChem CID 143137398) has the molecular formula C27H30N4OS2 and a molecular weight of 490.70 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N-[4-[2-[(4-methyl-3a,4-dihydro-3H-1,3-benzothiazol-2-ylidene)amino]ethyl]phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine.

Molecular Properties

• Compound Name: 4-(4-methoxyphenyl)-N-[4-[2-[(4-methyl-3a,4-dihydro-3H-1,3-benzothiazol-2-ylidene)amino]ethyl]phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
• PubChem CID: 143137398
• Molecular Formula: C27H30N4OS2
• Molecular Weight: 490.70 g/mol
• Exact Mass: 490.19
• IUPAC Name: 4-(4-methoxyphenyl)-N-[4-[2-[(4-methyl-3a,4-dihydro-3H-1,3-benzothiazol-2-ylidene)amino]ethyl]phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
• SMILES: COc1ccc(C2CCSC(Nc3ccc(CC/N=C4/NC5C(=CC=CC5C)S4)cc3)=N2)cc1
• InChI: InChI=1S/C27H30N4OS2/c1-18-4-3-5-24-25(18)31-26(34-24)28-16-14-19-6-10-21(11-7-19)29-27-30-23(15-17-33-27)20-8-12-22(32-2)13-9-20/h3-13,18,23,25H,14-17H2,1-2H3,(H,28,31)(H,29,30)
• InChIKey: STQVAORAONHUSQ-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 58.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.70
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-N-[4-[2-[(4-methyl-3a,4-dihydro-3H-1,3-benzothiazol-2-ylidene)amino]ethyl]phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine?

The IUPAC name of 4-(4-methoxyphenyl)-N-[4-[2-[(4-methyl-3a,4-dihydro-3H-1,3-benzothiazol-2-ylidene)amino]ethyl]phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine (CID 143137398) is 4-(4-methoxyphenyl)-N-[4-[2-[(4-methyl-3a,4-dihydro-3H-1,3-benzothiazol-2-ylidene)amino]ethyl]phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine.

What is the SMILES notation for 4-(4-methoxyphenyl)-N-[4-[2-[(4-methyl-3a,4-dihydro-3H-1,3-benzothiazol-2-ylidene)amino]ethyl]phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine?

The canonical SMILES for 4-(4-methoxyphenyl)-N-[4-[2-[(4-methyl-3a,4-dihydro-3H-1,3-benzothiazol-2-ylidene)amino]ethyl]phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine is COc1ccc(C2CCSC(Nc3ccc(CC/N=C4/NC5C(=CC=CC5C)S4)cc3)=N2)cc1.

What is the InChIKey of 4-(4-methoxyphenyl)-N-[4-[2-[(4-methyl-3a,4-dihydro-3H-1,3-benzothiazol-2-ylidene)amino]ethyl]phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine?

The InChIKey is STQVAORAONHUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4OS2/c1-18-4-3-5-24-25(18)31-26(34-24)28-16-14-19-6-10-21(11-7-19)29-27-30-23(15-17-33-27)20-8-12-22(32-2)13-9-20/h3-13,18,23,25H,14-17H2,1-2H3,(H,28,31)(H,29,30).

What are the key properties of 4-(4-methoxyphenyl)-N-[4-[2-[(4-methyl-3a,4-dihydro-3H-1,3-benzothiazol-2-ylidene)amino]ethyl]phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine?

4-(4-methoxyphenyl)-N-[4-[2-[(4-methyl-3a,4-dihydro-3H-1,3-benzothiazol-2-ylidene)amino]ethyl]phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine has a molecular weight of 490.70 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxyphenyl)-N-[4-[2-[(4-methyl-3a,4-dihydro-3H-1,3-benzothiazol-2-ylidene)amino]ethyl]phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine is sourced from PubChem (CID 143137398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).