N-[4-[(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;N-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;3-[2-[3-(2-hydroxyethyl)-4-methyl-2-(4-pyrazol-1-ylphenyl)imino-1,3-thiazol-5-yl]-2-oxoethyl]-2H-1,3-thiazole-5-carboxamide

C52H58N12O7S4 — CID 87664887

About N-[4-[(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;N-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;3-[2-[3-(2-hydroxyethyl)-4-methyl-2-(4-pyrazol-1-ylphenyl)imino-1,3-thiazol-5-yl]-2-oxoethyl]-2H-1,3-thiazole-5-carboxamide

N-[4-[(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;N-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;3-[2-[3-(2-hydroxyethyl)-4-methyl-2-(4-pyrazol-1-ylphenyl)imino-1,3-thiazol-5-yl]-2-oxoethyl]-2H-1,3-thiazole-5-carboxamide (PubChem CID 87664887) has the molecular formula C52H58N12O7S4 and a molecular weight of 1091.38 g/mol. Its IUPAC name is N-[4-[(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;N-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;3-[2-[3-(2-hydroxyethyl)-4-methyl-2-(4-pyrazol-1-ylphenyl)imino-1,3-thiazol-5-yl]-2-oxoethyl]-2H-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;N-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;3-[2-[3-(2-hydroxyethyl)-4-methyl-2-(4-pyrazol-1-ylphenyl)imino-1,3-thiazol-5-yl]-2-oxoethyl]-2H-1,3-thiazole-5-carboxamide
• PubChem CID: 87664887
• Molecular Formula: C52H58N12O7S4
• Molecular Weight: 1091.38 g/mol
• Exact Mass: 1090.34
• IUPAC Name: N-[4-[(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;N-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;3-[2-[3-(2-hydroxyethyl)-4-methyl-2-(4-pyrazol-1-ylphenyl)imino-1,3-thiazol-5-yl]-2-oxoethyl]-2H-1,3-thiazole-5-carboxamide
• SMILES: CC(=O)Nc1ccc(/N=c2\sc(C(C)=O)c(C)n2C)cc1.CCn1c(C)c(C(C)=O)s/c1=N\c1ccc(NC(C)=O)cc1.Cc1c(C(=O)CN2C=C(C(N)=O)SC2)s/c(=N/c2ccc(-n3cccn3)cc2)n1CCO
• InChI: InChI=1S/C21H22N6O3S2.C16H19N3O2S.C15H17N3O2S/c1-14-19(17(29)11-25-12-18(20(22)30)31-13-25)32-21(26(14)9-10-28)24-15-3-5-16(6-4-15)27-8-2-7-23-27;1-5-19-10(2)15(11(3)20)22-16(19)18-14-8-6-13(7-9-14)17-12(4)21;1-9-14(10(2)19)21-15(18(9)4)17-13-7-5-12(6-8-13)16-11(3)20/h2-8,12,28H,9-11,13H2,1H3,(H2,22,30);6-9H,5H2,1-4H3,(H,17,21);5-8H,1-4H3,(H,16,20)/b24-21+;18-16-;17-15-
• InChIKey: RCVCBWXMPBKLLQ-ANZCRMCASA-N
• XLogP: 7.84
• TPSA: 245.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.38
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;N-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;3-[2-[3-(2-hydroxyethyl)-4-methyl-2-(4-pyrazol-1-ylphenyl)imino-1,3-thiazol-5-yl]-2-oxoethyl]-2H-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[4-[(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;N-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;3-[2-[3-(2-hydroxyethyl)-4-methyl-2-(4-pyrazol-1-ylphenyl)imino-1,3-thiazol-5-yl]-2-oxoethyl]-2H-1,3-thiazole-5-carboxamide (CID 87664887) is N-[4-[(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;N-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;3-[2-[3-(2-hydroxyethyl)-4-methyl-2-(4-pyrazol-1-ylphenyl)imino-1,3-thiazol-5-yl]-2-oxoethyl]-2H-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[4-[(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;N-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;3-[2-[3-(2-hydroxyethyl)-4-methyl-2-(4-pyrazol-1-ylphenyl)imino-1,3-thiazol-5-yl]-2-oxoethyl]-2H-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[4-[(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;N-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;3-[2-[3-(2-hydroxyethyl)-4-methyl-2-(4-pyrazol-1-ylphenyl)imino-1,3-thiazol-5-yl]-2-oxoethyl]-2H-1,3-thiazole-5-carboxamide is CC(=O)Nc1ccc(/N=c2\sc(C(C)=O)c(C)n2C)cc1.CCn1c(C)c(C(C)=O)s/c1=N\c1ccc(NC(C)=O)cc1.Cc1c(C(=O)CN2C=C(C(N)=O)SC2)s/c(=N/c2ccc(-n3cccn3)cc2)n1CCO.

What is the InChIKey of N-[4-[(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;N-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;3-[2-[3-(2-hydroxyethyl)-4-methyl-2-(4-pyrazol-1-ylphenyl)imino-1,3-thiazol-5-yl]-2-oxoethyl]-2H-1,3-thiazole-5-carboxamide?

The InChIKey is RCVCBWXMPBKLLQ-ANZCRMCASA-N. The full InChI is InChI=1S/C21H22N6O3S2.C16H19N3O2S.C15H17N3O2S/c1-14-19(17(29)11-25-12-18(20(22)30)31-13-25)32-21(26(14)9-10-28)24-15-3-5-16(6-4-15)27-8-2-7-23-27;1-5-19-10(2)15(11(3)20)22-16(19)18-14-8-6-13(7-9-14)17-12(4)21;1-9-14(10(2)19)21-15(18(9)4)17-13-7-5-12(6-8-13)16-11(3)20/h2-8,12,28H,9-11,13H2,1H3,(H2,22,30);6-9H,5H2,1-4H3,(H,17,21);5-8H,1-4H3,(H,16,20)/b24-21+;18-16-;17-15-.

What are the key properties of N-[4-[(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;N-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;3-[2-[3-(2-hydroxyethyl)-4-methyl-2-(4-pyrazol-1-ylphenyl)imino-1,3-thiazol-5-yl]-2-oxoethyl]-2H-1,3-thiazole-5-carboxamide?

N-[4-[(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;N-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;3-[2-[3-(2-hydroxyethyl)-4-methyl-2-(4-pyrazol-1-ylphenyl)imino-1,3-thiazol-5-yl]-2-oxoethyl]-2H-1,3-thiazole-5-carboxamide has a molecular weight of 1091.38 g/mol, XLogP of 7.84, 15 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;N-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide;3-[2-[3-(2-hydroxyethyl)-4-methyl-2-(4-pyrazol-1-ylphenyl)imino-1,3-thiazol-5-yl]-2-oxoethyl]-2H-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 87664887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).