(4S)-2-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4-(2-methylpropyl)-4H-1,3-thiazol-5-one

C23H26N4OS2 — CID 59852385

About (4S)-2-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4-(2-methylpropyl)-4H-1,3-thiazol-5-one

(4S)-2-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4-(2-methylpropyl)-4H-1,3-thiazol-5-one (PubChem CID 59852385) has the molecular formula C23H26N4OS2 and a molecular weight of 438.62 g/mol. Its IUPAC name is (4S)-2-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4-(2-methylpropyl)-4H-1,3-thiazol-5-one.

Molecular Properties

• Compound Name: (4S)-2-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4-(2-methylpropyl)-4H-1,3-thiazol-5-one
• PubChem CID: 59852385
• Molecular Formula: C23H26N4OS2
• Molecular Weight: 438.62 g/mol
• Exact Mass: 438.15
• IUPAC Name: (4S)-2-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4-(2-methylpropyl)-4H-1,3-thiazol-5-one
• SMILES: Cc1ccc2nc(NCCc3ccc(NC4=N[C@@H](CC(C)C)C(=O)S4)cc3)sc2c1
• InChI: InChI=1S/C23H26N4OS2/c1-14(2)12-19-21(28)30-23(27-19)25-17-7-5-16(6-8-17)10-11-24-22-26-18-9-4-15(3)13-20(18)29-22/h4-9,13-14,19H,10-12H2,1-3H3,(H,24,26)(H,25,27)/t19-/m0/s1
• InChIKey: KYYYNDQWMXFWAK-IBGZPJMESA-N
• XLogP: 5.72
• TPSA: 66.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.62
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4-(2-methylpropyl)-4H-1,3-thiazol-5-one?

The IUPAC name of (4S)-2-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4-(2-methylpropyl)-4H-1,3-thiazol-5-one (CID 59852385) is (4S)-2-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4-(2-methylpropyl)-4H-1,3-thiazol-5-one.

What is the SMILES notation for (4S)-2-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4-(2-methylpropyl)-4H-1,3-thiazol-5-one?

The canonical SMILES for (4S)-2-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4-(2-methylpropyl)-4H-1,3-thiazol-5-one is Cc1ccc2nc(NCCc3ccc(NC4=N[C@@H](CC(C)C)C(=O)S4)cc3)sc2c1.

What is the InChIKey of (4S)-2-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4-(2-methylpropyl)-4H-1,3-thiazol-5-one?

The InChIKey is KYYYNDQWMXFWAK-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26N4OS2/c1-14(2)12-19-21(28)30-23(27-19)25-17-7-5-16(6-8-17)10-11-24-22-26-18-9-4-15(3)13-20(18)29-22/h4-9,13-14,19H,10-12H2,1-3H3,(H,24,26)(H,25,27)/t19-/m0/s1.

What are the key properties of (4S)-2-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4-(2-methylpropyl)-4H-1,3-thiazol-5-one?

(4S)-2-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4-(2-methylpropyl)-4H-1,3-thiazol-5-one has a molecular weight of 438.62 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4-(2-methylpropyl)-4H-1,3-thiazol-5-one is sourced from PubChem (CID 59852385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).