methyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole-4-carboxylate

C13H11NO3S2 — CID 106600530

IUPACmethyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C2CSc3ccccc3O2)n1
InChIInChI=1S/C13H11NO3S2/c1-16-13(15)8-6-19-12(14-8)10-7-18-11-5-3-2-4-9(11)17-10/h2-6,10H,7H2,1H3
InChIKeyGUBARXVHRWXPOB-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.16
Rot. Bonds2

About methyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole-4-carboxylate

methyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole-4-carboxylate (PubChem CID 106600530) has the molecular formula C13H11NO3S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is methyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole-4-carboxylate
PubChem CID106600530
Molecular FormulaC13H11NO3S2
Molecular Weight293.37 g/mol
Exact Mass293.02
IUPAC Namemethyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C2CSc3ccccc3O2)n1
InChIInChI=1S/C13H11NO3S2/c1-16-13(15)8-6-19-12(14-8)10-7-18-11-5-3-2-4-9(11)17-10/h2-6,10H,7H2,1H3
InChIKeyGUBARXVHRWXPOB-UHFFFAOYSA-N
XLogP3.16
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole-4-carboxylate (CID 106600530) is methyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C2CSc3ccccc3O2)n1.
What is the InChIKey of methyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is GUBARXVHRWXPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S2/c1-16-13(15)8-6-19-12(14-8)10-7-18-11-5-3-2-4-9(11)17-10/h2-6,10H,7H2,1H3.
What are the key properties of methyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole-4-carboxylate?
methyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 293.37 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106600530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).