4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-imino-2H-pyrrol-3-ol

C20H14BrN5O3S — CID 135637092

About 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-imino-2H-pyrrol-3-ol

4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-imino-2H-pyrrol-3-ol (PubChem CID 135637092) has the molecular formula C20H14BrN5O3S and a molecular weight of 484.34 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-imino-2H-pyrrol-3-ol.

Molecular Properties

• Compound Name: 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-imino-2H-pyrrol-3-ol
• PubChem CID: 135637092
• Molecular Formula: C20H14BrN5O3S
• Molecular Weight: 484.34 g/mol
• Exact Mass: 483.00
• IUPAC Name: 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-imino-2H-pyrrol-3-ol
• SMILES: [H]/N=C1/C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1Cc1nc(-c2ccco2)no1
• InChI: InChI=1S/C20H14BrN5O3S/c21-12-5-3-11(4-6-12)13-10-30-20(23-13)17-14(27)8-26(18(17)22)9-16-24-19(25-29-16)15-2-1-7-28-15/h1-7,10,22,27H,8-9H2/b22-18-
• InChIKey: KUMFBGGPRUYQTO-PYCFMQQDSA-N
• XLogP: 4.98
• TPSA: 112.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.34
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-imino-2H-pyrrol-3-ol (CID 135637092) is 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-imino-2H-pyrrol-3-ol.

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

The canonical SMILES for 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1Cc1nc(-c2ccco2)no1.

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

The InChIKey is KUMFBGGPRUYQTO-PYCFMQQDSA-N. The full InChI is InChI=1S/C20H14BrN5O3S/c21-12-5-3-11(4-6-12)13-10-30-20(23-13)17-14(27)8-26(18(17)22)9-16-24-19(25-29-16)15-2-1-7-28-15/h1-7,10,22,27H,8-9H2/b22-18-.

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

4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-imino-2H-pyrrol-3-ol has a molecular weight of 484.34 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135637092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).