2-(4-acetamidophenyl)-N-[(Z)-1-[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide

C20H21N5O4S — CID 169151157

About 2-(4-acetamidophenyl)-N-[(Z)-1-[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide

2-(4-acetamidophenyl)-N-[(Z)-1-[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 169151157) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)-N-[(Z)-1-[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(4-acetamidophenyl)-N-[(Z)-1-[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 169151157
• Molecular Formula: C20H21N5O4S
• Molecular Weight: 427.49 g/mol
• Exact Mass: 427.13
• IUPAC Name: 2-(4-acetamidophenyl)-N-[(Z)-1-[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide
• SMILES: C/C=C(\NC(=O)c1csc(-c2ccc(NC(C)=O)cc2)n1)C(=O)N/C(=C/C)C(N)=O
• InChI: InChI=1S/C20H21N5O4S/c1-4-14(17(21)27)23-18(28)15(5-2)24-19(29)16-10-30-20(25-16)12-6-8-13(9-7-12)22-11(3)26/h4-10H,1-3H3,(H2,21,27)(H,22,26)(H,23,28)(H,24,29)/b14-4+,15-5-
• InChIKey: DLINLMKKJISIDJ-SLLPJLPKSA-N
• XLogP: 1.91
• TPSA: 143.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.49
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)-N-[(Z)-1-[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-(4-acetamidophenyl)-N-[(Z)-1-[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide (CID 169151157) is 2-(4-acetamidophenyl)-N-[(Z)-1-[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-(4-acetamidophenyl)-N-[(Z)-1-[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-(4-acetamidophenyl)-N-[(Z)-1-[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide is C/C=C(\NC(=O)c1csc(-c2ccc(NC(C)=O)cc2)n1)C(=O)N/C(=C/C)C(N)=O.

What is the InChIKey of 2-(4-acetamidophenyl)-N-[(Z)-1-[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is DLINLMKKJISIDJ-SLLPJLPKSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-4-14(17(21)27)23-18(28)15(5-2)24-19(29)16-10-30-20(25-16)12-6-8-13(9-7-12)22-11(3)26/h4-10H,1-3H3,(H2,21,27)(H,22,26)(H,23,28)(H,24,29)/b14-4+,15-5-.

What are the key properties of 2-(4-acetamidophenyl)-N-[(Z)-1-[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide?

2-(4-acetamidophenyl)-N-[(Z)-1-[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 427.49 g/mol, XLogP of 1.91, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetamidophenyl)-N-[(Z)-1-[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 169151157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).