methyl 4-[[(E)-2-cyano-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate

C27H17N3O4S — CID 45029909

About methyl 4-[[(E)-2-cyano-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate

methyl 4-[[(E)-2-cyano-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate (PubChem CID 45029909) has the molecular formula C27H17N3O4S and a molecular weight of 479.52 g/mol. Its IUPAC name is methyl 4-[[(E)-2-cyano-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(E)-2-cyano-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate
• PubChem CID: 45029909
• Molecular Formula: C27H17N3O4S
• Molecular Weight: 479.52 g/mol
• Exact Mass: 479.09
• IUPAC Name: methyl 4-[[(E)-2-cyano-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate
• SMILES: COC(=O)c1ccc(N/C=C(\C#N)c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)cc1
• InChI: InChI=1S/C27H17N3O4S/c1-33-26(31)17-6-9-19(10-7-17)29-14-18(13-28)25-30-23(15-35-25)22-12-21-20-5-3-2-4-16(20)8-11-24(21)34-27(22)32/h2-12,14-15,29H,1H3/b18-14+
• InChIKey: OJXRUNKEJZGBRC-NBVRZTHBSA-N
• XLogP: 5.83
• TPSA: 105.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.52
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-2-cyano-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate?

The IUPAC name of methyl 4-[[(E)-2-cyano-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate (CID 45029909) is methyl 4-[[(E)-2-cyano-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[(E)-2-cyano-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate?

The canonical SMILES for methyl 4-[[(E)-2-cyano-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate is COC(=O)c1ccc(N/C=C(\C#N)c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)cc1.

What is the InChIKey of methyl 4-[[(E)-2-cyano-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate?

The InChIKey is OJXRUNKEJZGBRC-NBVRZTHBSA-N. The full InChI is InChI=1S/C27H17N3O4S/c1-33-26(31)17-6-9-19(10-7-17)29-14-18(13-28)25-30-23(15-35-25)22-12-21-20-5-3-2-4-16(20)8-11-24(21)34-27(22)32/h2-12,14-15,29H,1H3/b18-14+.

What are the key properties of methyl 4-[[(E)-2-cyano-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate?

methyl 4-[[(E)-2-cyano-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate has a molecular weight of 479.52 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(E)-2-cyano-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate is sourced from PubChem (CID 45029909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).