[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

C27H22N4O2S2 — CID 5137670

About [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (PubChem CID 5137670) has the molecular formula C27H22N4O2S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
• PubChem CID: 5137670
• Molecular Formula: C27H22N4O2S2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.12
• IUPAC Name: [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
• SMILES: Cc1ccc(Nc2nc(COC(=O)C=Cc3cn(-c4ccccc4)nc3-c3cccs3)cs2)cc1
• InChI: InChI=1S/C27H22N4O2S2/c1-19-9-12-21(13-10-19)28-27-29-22(18-35-27)17-33-25(32)14-11-20-16-31(23-6-3-2-4-7-23)30-26(20)24-8-5-15-34-24/h2-16,18H,17H2,1H3,(H,28,29)
• InChIKey: GMFWSVRVTORPCB-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?

The IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (CID 5137670) is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.

What is the SMILES notation for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?

The canonical SMILES for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is Cc1ccc(Nc2nc(COC(=O)C=Cc3cn(-c4ccccc4)nc3-c3cccs3)cs2)cc1.

What is the InChIKey of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?

The InChIKey is GMFWSVRVTORPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2S2/c1-19-9-12-21(13-10-19)28-27-29-22(18-35-27)17-33-25(32)14-11-20-16-31(23-6-3-2-4-7-23)30-26(20)24-8-5-15-34-24/h2-16,18H,17H2,1H3,(H,28,29).

What are the key properties of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate has a molecular weight of 498.63 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 5137670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).