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

C22H22N2O9S — CID 139497158

IUPACmethyl 2-[1-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2cn(C3OC(COC(C)=O)C(O)C(O)C3O)c3ccccc23)n1
InChIInChI=1S/C22H22N2O9S/c1-10(25)32-8-15-17(27)18(28)19(29)21(33-15)24-7-12(11-5-3-4-6-14(11)24)16(26)20-23-13(9-34-20)22(30)31-2/h3-7,9,15,17-19,21,27-29H,8H2,1-2H3
InChIKeyCAELXIURCCBVTR-UHFFFAOYSA-N
MW490.49 g/mol
LogP0.66
Rot. Bonds6

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

methyl 2-[1-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 139497158) has the molecular formula C22H22N2O9S and a molecular weight of 490.49 g/mol. Its IUPAC name is methyl 2-[1-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
PubChem CID139497158
Molecular FormulaC22H22N2O9S
Molecular Weight490.49 g/mol
Exact Mass490.10
IUPAC Namemethyl 2-[1-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2cn(C3OC(COC(C)=O)C(O)C(O)C3O)c3ccccc23)n1
InChIInChI=1S/C22H22N2O9S/c1-10(25)32-8-15-17(27)18(28)19(29)21(33-15)24-7-12(11-5-3-4-6-14(11)24)16(26)20-23-13(9-34-20)22(30)31-2/h3-7,9,15,17-19,21,27-29H,8H2,1-2H3
InChIKeyCAELXIURCCBVTR-UHFFFAOYSA-N
XLogP0.66
TPSA157.41 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 139497158) is methyl 2-[1-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(=O)c2cn(C3OC(COC(C)=O)C(O)C(O)C3O)c3ccccc23)n1.
What is the InChIKey of methyl 2-[1-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The InChIKey is CAELXIURCCBVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O9S/c1-10(25)32-8-15-17(27)18(28)19(29)21(33-15)24-7-12(11-5-3-4-6-14(11)24)16(26)20-23-13(9-34-20)22(30)31-2/h3-7,9,15,17-19,21,27-29H,8H2,1-2H3.
What are the key properties of methyl 2-[1-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
methyl 2-[1-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 490.49 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139497158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).