methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate

C28H28N2O12S — CID 139497157

IUPACmethyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2cn(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c3ccccc23)n1
InChIInChI=1S/C28H28N2O12S/c1-13(31)38-11-21-23(39-14(2)32)24(40-15(3)33)25(41-16(4)34)27(42-21)30-10-18(17-8-6-7-9-20(17)30)22(35)26-29-19(12-43-26)28(36)37-5/h6-10,12,21,23-25,27H,11H2,1-5H3
InChIKeyPIEJNDMLOMEJAV-UHFFFAOYSA-N
MW616.60 g/mol
LogP2.37
Rot. Bonds9

About methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate

methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 139497157) has the molecular formula C28H28N2O12S and a molecular weight of 616.60 g/mol. Its IUPAC name is methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
PubChem CID139497157
Molecular FormulaC28H28N2O12S
Molecular Weight616.60 g/mol
Exact Mass616.14
IUPAC Namemethyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2cn(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c3ccccc23)n1
InChIInChI=1S/C28H28N2O12S/c1-13(31)38-11-21-23(39-14(2)32)24(40-15(3)33)25(41-16(4)34)27(42-21)30-10-18(17-8-6-7-9-20(17)30)22(35)26-29-19(12-43-26)28(36)37-5/h6-10,12,21,23-25,27H,11H2,1-5H3
InChIKeyPIEJNDMLOMEJAV-UHFFFAOYSA-N
XLogP2.37
TPSA175.62 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.60
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 139497157) is methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(=O)c2cn(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c3ccccc23)n1.
What is the InChIKey of methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The InChIKey is PIEJNDMLOMEJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O12S/c1-13(31)38-11-21-23(39-14(2)32)24(40-15(3)33)25(41-16(4)34)27(42-21)30-10-18(17-8-6-7-9-20(17)30)22(35)26-29-19(12-43-26)28(36)37-5/h6-10,12,21,23-25,27H,11H2,1-5H3.
What are the key properties of methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 616.60 g/mol, XLogP of 2.37, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139497157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).