2-[(E)-N-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide

C26H37N3O9S — CID 172956613

About 2-[(E)-N-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide

2-[(E)-N-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (PubChem CID 172956613) has the molecular formula C26H37N3O9S and a molecular weight of 567.66 g/mol. Its IUPAC name is 2-[(E)-N-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-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: 2-[(E)-N-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
• PubChem CID: 172956613
• Molecular Formula: C26H37N3O9S
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.23
• IUPAC Name: 2-[(E)-N-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-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)C2(C)CSC(/C(C)=N/O[C@H]3O[C@H](CO)[C@@H](O)[C@H](C)[C@@H]3O)=N2)oc(=O)c1
• InChI: InChI=1S/C26H37N3O9S/c1-6-8-17(18-10-16(35-9-7-2)11-20(31)36-18)27-25(34)26(5)13-39-23(28-26)15(4)29-38-24-22(33)14(3)21(32)19(12-30)37-24/h7,10-11,14,17,19,21-22,24,30,32-33H,2,6,8-9,12-13H2,1,3-5H3,(H,27,34)/b29-15+/t14-,17+,19+,21-,22-,24+,26?/m0/s1
• InChIKey: HLFAMVNDDFCNRN-SBVHOPDRSA-N
• XLogP: 1.53
• TPSA: 172.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-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 2-[(E)-N-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (CID 172956613) is 2-[(E)-N-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-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 2-[(E)-N-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-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 2-[(E)-N-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-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)C2(C)CSC(/C(C)=N/O[C@H]3O[C@H](CO)[C@@H](O)[C@H](C)[C@@H]3O)=N2)oc(=O)c1.

What is the InChIKey of 2-[(E)-N-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-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 HLFAMVNDDFCNRN-SBVHOPDRSA-N. The full InChI is InChI=1S/C26H37N3O9S/c1-6-8-17(18-10-16(35-9-7-2)11-20(31)36-18)27-25(34)26(5)13-39-23(28-26)15(4)29-38-24-22(33)14(3)21(32)19(12-30)37-24/h7,10-11,14,17,19,21-22,24,30,32-33H,2,6,8-9,12-13H2,1,3-5H3,(H,27,34)/b29-15+/t14-,17+,19+,21-,22-,24+,26?/m0/s1.

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

2-[(E)-N-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-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 567.66 g/mol, XLogP of 1.53, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-N-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-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 172956613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).