ethyl 2-[2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate

C23H26N4O3S — CID 16602628

About ethyl 2-[2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 16602628) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is ethyl 2-[2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 16602628
• Molecular Formula: C23H26N4O3S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.17
• IUPAC Name: ethyl 2-[2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NC(=O)/C=C/c2c(C)nn(Cc3ccc(C)cc3)c2C)n1
• InChI: InChI=1S/C23H26N4O3S/c1-5-30-22(29)12-19-14-31-23(24-19)25-21(28)11-10-20-16(3)26-27(17(20)4)13-18-8-6-15(2)7-9-18/h6-11,14H,5,12-13H2,1-4H3,(H,24,25,28)/b11-10+
• InChIKey: WMLPMWDXFCWAKZ-ZHACJKMWSA-N
• XLogP: 4.07
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate (CID 16602628) is ethyl 2-[2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)/C=C/c2c(C)nn(Cc3ccc(C)cc3)c2C)n1.

What is the InChIKey of ethyl 2-[2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?

The InChIKey is WMLPMWDXFCWAKZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-5-30-22(29)12-19-14-31-23(24-19)25-21(28)11-10-20-16(3)26-27(17(20)4)13-18-8-6-15(2)7-9-18/h6-11,14H,5,12-13H2,1-4H3,(H,24,25,28)/b11-10+.

What are the key properties of ethyl 2-[2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 438.55 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 16602628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).