dimethyl 5-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]oxybenzene-1,3-dicarboxylate

C17H17NO6S2 — CID 9456487

IUPACdimethyl 5-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)CSCc2csc(C)n2)cc(C(=O)OC)c1
InChIInChI=1S/C17H17NO6S2/c1-10-18-13(8-26-10)7-25-9-15(19)24-14-5-11(16(20)22-2)4-12(6-14)17(21)23-3/h4-6,8H,7,9H2,1-3H3
InChIKeyMYKLRUZBPJCCPO-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.86
Rot. Bonds7

About dimethyl 5-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]oxybenzene-1,3-dicarboxylate

dimethyl 5-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]oxybenzene-1,3-dicarboxylate (PubChem CID 9456487) has the molecular formula C17H17NO6S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is dimethyl 5-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]oxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]oxybenzene-1,3-dicarboxylate
PubChem CID9456487
Molecular FormulaC17H17NO6S2
Molecular Weight395.46 g/mol
Exact Mass395.05
IUPAC Namedimethyl 5-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)CSCc2csc(C)n2)cc(C(=O)OC)c1
InChIInChI=1S/C17H17NO6S2/c1-10-18-13(8-26-10)7-25-9-15(19)24-14-5-11(16(20)22-2)4-12(6-14)17(21)23-3/h4-6,8H,7,9H2,1-3H3
InChIKeyMYKLRUZBPJCCPO-UHFFFAOYSA-N
XLogP2.86
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]oxybenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]oxybenzene-1,3-dicarboxylate (CID 9456487) is dimethyl 5-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]oxybenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]oxybenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]oxybenzene-1,3-dicarboxylate is COC(=O)c1cc(OC(=O)CSCc2csc(C)n2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]oxybenzene-1,3-dicarboxylate?
The InChIKey is MYKLRUZBPJCCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S2/c1-10-18-13(8-26-10)7-25-9-15(19)24-14-5-11(16(20)22-2)4-12(6-14)17(21)23-3/h4-6,8H,7,9H2,1-3H3.
What are the key properties of dimethyl 5-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]oxybenzene-1,3-dicarboxylate?
dimethyl 5-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]oxybenzene-1,3-dicarboxylate has a molecular weight of 395.46 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]oxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 9456487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).