5-(4-bromophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]furan-2-carboxamide

C27H20BrN3O4S — CID 137066986

About 5-(4-bromophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]furan-2-carboxamide

5-(4-bromophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 137066986) has the molecular formula C27H20BrN3O4S and a molecular weight of 562.45 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]furan-2-carboxamide
• PubChem CID: 137066986
• Molecular Formula: C27H20BrN3O4S
• Molecular Weight: 562.45 g/mol
• Exact Mass: 561.04
• IUPAC Name: 5-(4-bromophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]furan-2-carboxamide
• SMILES: CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(-c5ccc(Br)cc5)o4)ccc3O)nc2c1
• InChI: InChI=1S/C27H20BrN3O4S/c1-2-15-3-10-23-20(13-15)30-26(35-23)19-14-18(8-9-21(19)32)29-27(36)31-25(33)24-12-11-22(34-24)16-4-6-17(28)7-5-16/h3-14,32H,2H2,1H3,(H2,29,31,33,36)
• InChIKey: FFXWXNCYOCYAKI-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 100.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.45
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]furan-2-carboxamide?

The IUPAC name of 5-(4-bromophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]furan-2-carboxamide (CID 137066986) is 5-(4-bromophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]furan-2-carboxamide.

What is the SMILES notation for 5-(4-bromophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]furan-2-carboxamide?

The canonical SMILES for 5-(4-bromophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]furan-2-carboxamide is CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(-c5ccc(Br)cc5)o4)ccc3O)nc2c1.

What is the InChIKey of 5-(4-bromophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]furan-2-carboxamide?

The InChIKey is FFXWXNCYOCYAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrN3O4S/c1-2-15-3-10-23-20(13-15)30-26(35-23)19-14-18(8-9-21(19)32)29-27(36)31-25(33)24-12-11-22(34-24)16-4-6-17(28)7-5-16/h3-14,32H,2H2,1H3,(H2,29,31,33,36).

What are the key properties of 5-(4-bromophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]furan-2-carboxamide?

5-(4-bromophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 562.45 g/mol, XLogP of 6.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 137066986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).