ethyl 2-[[3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C17H17N5O6S — CID 135499021

About ethyl 2-[[3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 135499021) has the molecular formula C17H17N5O6S and a molecular weight of 419.42 g/mol. Its IUPAC name is ethyl 2-[[3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 135499021
• Molecular Formula: C17H17N5O6S
• Molecular Weight: 419.42 g/mol
• Exact Mass: 419.09
• IUPAC Name: ethyl 2-[[3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)C(/N=N/c2cccc([N+](=O)[O-])c2)=C(C)O)nc1C
• InChI: InChI=1S/C17H17N5O6S/c1-4-28-16(25)14-9(2)18-17(29-14)19-15(24)13(10(3)23)21-20-11-6-5-7-12(8-11)22(26)27/h5-8,23H,4H2,1-3H3,(H,18,19,24)/b13-10?,21-20+
• InChIKey: OUYVIWFZHZFQRD-APUROVLGSA-N
• XLogP: 4.05
• TPSA: 156.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.42
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[[3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 135499021) is ethyl 2-[[3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)C(/N=N/c2cccc([N+](=O)[O-])c2)=C(C)O)nc1C.

What is the InChIKey of ethyl 2-[[3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is OUYVIWFZHZFQRD-APUROVLGSA-N. The full InChI is InChI=1S/C17H17N5O6S/c1-4-28-16(25)14-9(2)18-17(29-14)19-15(24)13(10(3)23)21-20-11-6-5-7-12(8-11)22(26)27/h5-8,23H,4H2,1-3H3,(H,18,19,24)/b13-10?,21-20+.

What are the key properties of ethyl 2-[[3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[[3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 419.42 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 135499021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).