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

C20H20N2O8S — CID 139497160

IUPACmethyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2cn(C3OC(CO)C(O)C(O)C3O)c3ccccc23)n1
InChIInChI=1S/C20H20N2O8S/c1-29-20(28)11-8-31-18(21-11)14(24)10-6-22(12-5-3-2-4-9(10)12)19-17(27)16(26)15(25)13(7-23)30-19/h2-6,8,13,15-17,19,23,25-27H,7H2,1H3
InChIKeyMKNHJAUMDSBHTO-UHFFFAOYSA-N
MW448.45 g/mol
LogP0.09
Rot. Bonds5

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

methyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 139497160) has the molecular formula C20H20N2O8S and a molecular weight of 448.45 g/mol. Its IUPAC name is methyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
PubChem CID139497160
Molecular FormulaC20H20N2O8S
Molecular Weight448.45 g/mol
Exact Mass448.09
IUPAC Namemethyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2cn(C3OC(CO)C(O)C(O)C3O)c3ccccc23)n1
InChIInChI=1S/C20H20N2O8S/c1-29-20(28)11-8-31-18(21-11)14(24)10-6-22(12-5-3-2-4-9(10)12)19-17(27)16(26)15(25)13(7-23)30-19/h2-6,8,13,15-17,19,23,25-27H,7H2,1H3
InChIKeyMKNHJAUMDSBHTO-UHFFFAOYSA-N
XLogP0.09
TPSA151.34 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.45
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 139497160) is methyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(=O)c2cn(C3OC(CO)C(O)C(O)C3O)c3ccccc23)n1.
What is the InChIKey of methyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The InChIKey is MKNHJAUMDSBHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O8S/c1-29-20(28)11-8-31-18(21-11)14(24)10-6-22(12-5-3-2-4-9(10)12)19-17(27)16(26)15(25)13(7-23)30-19/h2-6,8,13,15-17,19,23,25-27H,7H2,1H3.
What are the key properties of methyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
methyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 448.45 g/mol, XLogP of 0.09, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139497160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).