1-[(E)-(4-bromophenyl)methylideneamino]-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol

C20H14BrClN4OS — CID 135504822

About 1-[(E)-(4-bromophenyl)methylideneamino]-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol

1-[(E)-(4-bromophenyl)methylideneamino]-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol (PubChem CID 135504822) has the molecular formula C20H14BrClN4OS and a molecular weight of 473.78 g/mol. Its IUPAC name is 1-[(E)-(4-bromophenyl)methylideneamino]-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol.

Molecular Properties

• Compound Name: 1-[(E)-(4-bromophenyl)methylideneamino]-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
• PubChem CID: 135504822
• Molecular Formula: C20H14BrClN4OS
• Molecular Weight: 473.78 g/mol
• Exact Mass: 471.98
• IUPAC Name: 1-[(E)-(4-bromophenyl)methylideneamino]-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
• SMILES: [H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1/N=C/c1ccc(Br)cc1
• InChI: InChI=1S/C20H14BrClN4OS/c21-14-5-1-12(2-6-14)9-24-26-10-17(27)18(19(26)23)20-25-16(11-28-20)13-3-7-15(22)8-4-13/h1-9,11,23,27H,10H2/b23-19-,24-9+
• InChIKey: CFYAWRWDDAWWBM-YNCOETGOSA-N
• XLogP: 5.82
• TPSA: 72.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.78
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-bromophenyl)methylideneamino]-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?

The IUPAC name of 1-[(E)-(4-bromophenyl)methylideneamino]-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol (CID 135504822) is 1-[(E)-(4-bromophenyl)methylideneamino]-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol.

What is the SMILES notation for 1-[(E)-(4-bromophenyl)methylideneamino]-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?

The canonical SMILES for 1-[(E)-(4-bromophenyl)methylideneamino]-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1/N=C/c1ccc(Br)cc1.

What is the InChIKey of 1-[(E)-(4-bromophenyl)methylideneamino]-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?

The InChIKey is CFYAWRWDDAWWBM-YNCOETGOSA-N. The full InChI is InChI=1S/C20H14BrClN4OS/c21-14-5-1-12(2-6-14)9-24-26-10-17(27)18(19(26)23)20-25-16(11-28-20)13-3-7-15(22)8-4-13/h1-9,11,23,27H,10H2/b23-19-,24-9+.

What are the key properties of 1-[(E)-(4-bromophenyl)methylideneamino]-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?

1-[(E)-(4-bromophenyl)methylideneamino]-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol has a molecular weight of 473.78 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-(4-bromophenyl)methylideneamino]-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135504822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).