(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide

C38H50N6O10S2 — CID 163627849

About (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide

(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (PubChem CID 163627849) has the molecular formula C38H50N6O10S2 and a molecular weight of 814.98 g/mol. Its IUPAC name is (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
• PubChem CID: 163627849
• Molecular Formula: C38H50N6O10S2
• Molecular Weight: 814.98 g/mol
• Exact Mass: 814.30
• IUPAC Name: (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
• SMILES: C=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/O)=N2)oc(=O)c1.C=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N\O)=N2)oc(=O)c1
• InChI: InChI=1S/2C19H25N3O5S/c2*1-5-7-14(15-9-13(26-8-6-2)10-16(23)27-15)20-18(24)19(4)11-28-17(21-19)12(3)22-25/h2*6,9-10,14,25H,2,5,7-8,11H2,1,3-4H3,(H,20,24)/b22-12+;22-12-/t2*14-,19+/m11/s1
• InChIKey: HTNZKMBSICHIDX-SLIODZKJSA-N
• XLogP: 5.83
• TPSA: 226.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.98
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?

The IUPAC name of (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (CID 163627849) is (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide.

What is the SMILES notation for (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?

The canonical SMILES for (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide is C=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/O)=N2)oc(=O)c1.C=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N\O)=N2)oc(=O)c1.

What is the InChIKey of (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?

The InChIKey is HTNZKMBSICHIDX-SLIODZKJSA-N. The full InChI is InChI=1S/2C19H25N3O5S/c2*1-5-7-14(15-9-13(26-8-6-2)10-16(23)27-15)20-18(24)19(4)11-28-17(21-19)12(3)22-25/h2*6,9-10,14,25H,2,5,7-8,11H2,1,3-4H3,(H,20,24)/b22-12+;22-12-/t2*14-,19+/m11/s1.

What are the key properties of (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?

(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide has a molecular weight of 814.98 g/mol, XLogP of 5.83, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 163627849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).