methyl 2-[[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5-dimethylthiophene-3-carboxylate

C23H17N3O4S2 — CID 53451720

About methyl 2-[[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 53451720) has the molecular formula C23H17N3O4S2 and a molecular weight of 463.54 g/mol. Its IUPAC name is methyl 2-[[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 53451720
• Molecular Formula: C23H17N3O4S2
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.07
• IUPAC Name: methyl 2-[[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5-dimethylthiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC=C(C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)sc(C)c1C
• InChI: InChI=1S/C23H17N3O4S2/c1-12-13(2)32-21(19(12)23(28)29-3)25-10-15(9-24)20-26-17(11-31-20)16-8-14-6-4-5-7-18(14)30-22(16)27/h4-8,10-11,25H,1-3H3
• InChIKey: DVOORMDWFREVRI-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 105.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 53451720) is methyl 2-[[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC=C(C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)sc(C)c1C.

What is the InChIKey of methyl 2-[[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is DVOORMDWFREVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4S2/c1-12-13(2)32-21(19(12)23(28)29-3)25-10-15(9-24)20-26-17(11-31-20)16-8-14-6-4-5-7-18(14)30-22(16)27/h4-8,10-11,25H,1-3H3.

What are the key properties of methyl 2-[[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5-dimethylthiophene-3-carboxylate?

methyl 2-[[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 463.54 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 53451720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).