4-[3-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one

C28H23BrN4O5S — CID 176910423

About 4-[3-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one

4-[3-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one (PubChem CID 176910423) has the molecular formula C28H23BrN4O5S and a molecular weight of 607.49 g/mol. Its IUPAC name is 4-[3-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one.

Molecular Properties

• Compound Name: 4-[3-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one
• PubChem CID: 176910423
• Molecular Formula: C28H23BrN4O5S
• Molecular Weight: 607.49 g/mol
• Exact Mass: 606.06
• IUPAC Name: 4-[3-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one
• SMILES: O=c1cc(OCC(O)CSc2nnc(COc3ccccc3)n2/N=C/c2ccc(Br)cc2)c2ccccc2o1
• InChI: InChI=1S/C28H23BrN4O5S/c29-20-12-10-19(11-13-20)15-30-33-26(17-36-22-6-2-1-3-7-22)31-32-28(33)39-18-21(34)16-37-25-14-27(35)38-24-9-5-4-8-23(24)25/h1-15,21,34H,16-18H2/b30-15+
• InChIKey: MDKFXWYYAWAZNT-FJEPWZHXSA-N
• XLogP: 5.14
• TPSA: 111.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.49
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one?

The IUPAC name of 4-[3-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one (CID 176910423) is 4-[3-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one.

What is the SMILES notation for 4-[3-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one?

The canonical SMILES for 4-[3-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one is O=c1cc(OCC(O)CSc2nnc(COc3ccccc3)n2/N=C/c2ccc(Br)cc2)c2ccccc2o1.

What is the InChIKey of 4-[3-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one?

The InChIKey is MDKFXWYYAWAZNT-FJEPWZHXSA-N. The full InChI is InChI=1S/C28H23BrN4O5S/c29-20-12-10-19(11-13-20)15-30-33-26(17-36-22-6-2-1-3-7-22)31-32-28(33)39-18-21(34)16-37-25-14-27(35)38-24-9-5-4-8-23(24)25/h1-15,21,34H,16-18H2/b30-15+.

What are the key properties of 4-[3-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one?

4-[3-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one has a molecular weight of 607.49 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one is sourced from PubChem (CID 176910423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).