methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate

C18H16N2O6S — CID 139497283

IUPACmethyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)COCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21
InChIInChI=1S/C18H16N2O6S/c1-24-15(21)8-26-10-20-7-12(11-5-3-4-6-14(11)20)16(22)17-19-13(9-27-17)18(23)25-2/h3-7,9H,8,10H2,1-2H3
InChIKeyJTHPLMDHQHVGLD-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.26
Rot. Bonds7

About methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate

methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 139497283) has the molecular formula C18H16N2O6S and a molecular weight of 388.40 g/mol. Its IUPAC name is methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
PubChem CID139497283
Molecular FormulaC18H16N2O6S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC Namemethyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)COCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21
InChIInChI=1S/C18H16N2O6S/c1-24-15(21)8-26-10-20-7-12(11-5-3-4-6-14(11)20)16(22)17-19-13(9-27-17)18(23)25-2/h3-7,9H,8,10H2,1-2H3
InChIKeyJTHPLMDHQHVGLD-UHFFFAOYSA-N
XLogP2.26
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 139497283) is methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is COC(=O)COCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21.
What is the InChIKey of methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The InChIKey is JTHPLMDHQHVGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6S/c1-24-15(21)8-26-10-20-7-12(11-5-3-4-6-14(11)20)16(22)17-19-13(9-27-17)18(23)25-2/h3-7,9H,8,10H2,1-2H3.
What are the key properties of methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 388.40 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139497283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).