4-(1,3-benzothiazol-2-yl)-1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-2H-pyrrol-3-ol

C23H25N3O3S — CID 136837097

About 4-(1,3-benzothiazol-2-yl)-1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-2H-pyrrol-3-ol

4-(1,3-benzothiazol-2-yl)-1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-2H-pyrrol-3-ol (PubChem CID 136837097) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-2H-pyrrol-3-ol.

Molecular Properties

• Compound Name: 4-(1,3-benzothiazol-2-yl)-1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-2H-pyrrol-3-ol
• PubChem CID: 136837097
• Molecular Formula: C23H25N3O3S
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.16
• IUPAC Name: 4-(1,3-benzothiazol-2-yl)-1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-2H-pyrrol-3-ol
• SMILES: [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1[C@H](c1ccc(OC)c(OC)c1)C(C)C
• InChI: InChI=1S/C23H25N3O3S/c1-13(2)21(14-9-10-17(28-3)18(11-14)29-4)26-12-16(27)20(22(26)24)23-25-15-7-5-6-8-19(15)30-23/h5-11,13,21,24,27H,12H2,1-4H3/b24-22-/t21-/m0/s1
• InChIKey: XTEIXOORPUCIFW-INZAYJCZSA-N
• XLogP: 5.27
• TPSA: 78.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	5.27
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-(1,3-benzothiazol-2-yl)-1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-2H-pyrrol-3-ol?

The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-2H-pyrrol-3-ol (CID 136837097) is 4-(1,3-benzothiazol-2-yl)-1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-2H-pyrrol-3-ol.

What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-2H-pyrrol-3-ol?

The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1[C@H](c1ccc(OC)c(OC)c1)C(C)C.

What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-2H-pyrrol-3-ol?

The InChIKey is XTEIXOORPUCIFW-INZAYJCZSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-13(2)21(14-9-10-17(28-3)18(11-14)29-4)26-12-16(27)20(22(26)24)23-25-15-7-5-6-8-19(15)30-23/h5-11,13,21,24,27H,12H2,1-4H3/b24-22-/t21-/m0/s1.

What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-2H-pyrrol-3-ol?

4-(1,3-benzothiazol-2-yl)-1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-2H-pyrrol-3-ol has a molecular weight of 423.54 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzothiazol-2-yl)-1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 136837097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).