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

C25H27N3O3S — CID 136768087

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

1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 136768087) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

• Compound Name: 1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
• PubChem CID: 136768087
• Molecular Formula: C25H27N3O3S
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.18
• IUPAC Name: 1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
• SMILES: [H]/N=C1\C(c2nc(-c3ccccc3)cs2)=C(O)CN1[C@H](c1ccc(OC)c(OC)c1)C(C)C
• InChI: InChI=1S/C25H27N3O3S/c1-15(2)23(17-10-11-20(30-3)21(12-17)31-4)28-13-19(29)22(24(28)26)25-27-18(14-32-25)16-8-6-5-7-9-16/h5-12,14-15,23,26,29H,13H2,1-4H3/b26-24+/t23-/m0/s1
• InChIKey: YOKWQFVGOWWNSM-NOGAPMQYSA-N
• XLogP: 5.79
• TPSA: 78.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.58
LogP ≤ 5	5.79
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 1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?

The IUPAC name of 1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (CID 136768087) is 1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.

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

The canonical SMILES for 1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is [H]/N=C1\C(c2nc(-c3ccccc3)cs2)=C(O)CN1[C@H](c1ccc(OC)c(OC)c1)C(C)C.

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

The InChIKey is YOKWQFVGOWWNSM-NOGAPMQYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-15(2)23(17-10-11-20(30-3)21(12-17)31-4)28-13-19(29)22(24(28)26)25-27-18(14-32-25)16-8-6-5-7-9-16/h5-12,14-15,23,26,29H,13H2,1-4H3/b26-24+/t23-/m0/s1.

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

1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 449.58 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136768087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).