[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate

C18H24N4O7S — CID 11189891

About [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate

[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate (PubChem CID 11189891) has the molecular formula C18H24N4O7S and a molecular weight of 440.48 g/mol. Its IUPAC name is [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate
• PubChem CID: 11189891
• Molecular Formula: C18H24N4O7S
• Molecular Weight: 440.48 g/mol
• Exact Mass: 440.14
• IUPAC Name: [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H]2N=C(NCCc3cnc[nH]3)S[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C18H24N4O7S/c1-9(23)26-7-13-14(27-10(2)24)15(28-11(3)25)16-17(29-13)22-18(30-16)20-5-4-12-6-19-8-21-12/h6,8,13-17H,4-5,7H2,1-3H3,(H,19,21)(H,20,22)/t13-,14-,15+,16-,17+/m1/s1
• InChIKey: YZJKPNLNWXMGIE-UUAJXVIYSA-N
• XLogP: 0.16
• TPSA: 141.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate?

The IUPAC name of [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate (CID 11189891) is [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate.

What is the SMILES notation for [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate?

The canonical SMILES for [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]2N=C(NCCc3cnc[nH]3)S[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate?

The InChIKey is YZJKPNLNWXMGIE-UUAJXVIYSA-N. The full InChI is InChI=1S/C18H24N4O7S/c1-9(23)26-7-13-14(27-10(2)24)15(28-11(3)25)16-17(29-13)22-18(30-16)20-5-4-12-6-19-8-21-12/h6,8,13-17H,4-5,7H2,1-3H3,(H,19,21)(H,20,22)/t13-,14-,15+,16-,17+/m1/s1.

What are the key properties of [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate?

[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate has a molecular weight of 440.48 g/mol, XLogP of 0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate is sourced from PubChem (CID 11189891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).