ethyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methyl-1,3-thiazole-4-carboxylate

C15H15NO3S2 — CID 106600533

IUPACethyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C2CSc3ccccc3O2)sc1C
InChIInChI=1S/C15H15NO3S2/c1-3-18-15(17)13-9(2)21-14(16-13)11-8-20-12-7-5-4-6-10(12)19-11/h4-7,11H,3,8H2,1-2H3
InChIKeyPDQFLCKLMSQQRK-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.85
Rot. Bonds3

About ethyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methyl-1,3-thiazole-4-carboxylate

ethyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 106600533) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID106600533
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Nameethyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C2CSc3ccccc3O2)sc1C
InChIInChI=1S/C15H15NO3S2/c1-3-18-15(17)13-9(2)21-14(16-13)11-8-20-12-7-5-4-6-10(12)19-11/h4-7,11H,3,8H2,1-2H3
InChIKeyPDQFLCKLMSQQRK-UHFFFAOYSA-N
XLogP3.85
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-methyl-2-(1,4-oxathian-2-yl)-1,3-thiazole-4-carboxylate
CID 116526300
3-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 106602043
2-phenyl-2,3-dihydro-1,4-benzoxathiine
CID 10398900
5-(bromomethyl)-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidine
CID 114205575
ethyl 2-chloro-5-methyl-1,3-thiazole-4-carboxylate
CID 53302340
ethyl 5-methyl-2-(1-phenylcyclopropyl)-1,3-thiazole-4-carboxylate
CID 116526208
ethyl 2-(1,1-dioxothiolan-3-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526256
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone
CID 106600878
1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidin-5-yl]ethanol
CID 106601994
ethyl 5-methyl-2-pyridin-4-yl-1,3-thiazole-4-carboxylate
CID 112693784
ethyl 5-methyl-2-propyl-1,3-thiazole-4-carboxylate
CID 116526179
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentan-1-one
CID 107896448

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methyl-1,3-thiazole-4-carboxylate (CID 106600533) is ethyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C2CSc3ccccc3O2)sc1C.
What is the InChIKey of ethyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is PDQFLCKLMSQQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S2/c1-3-18-15(17)13-9(2)21-14(16-13)11-8-20-12-7-5-4-6-10(12)19-11/h4-7,11H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106600533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).