ethyl 5-cyclopropyl-4-(8-methylsulfonyl-2,3-dihydro-1,4-benzoxathiine-5-carbonyl)-1,2-oxazole-3-carboxylate

C19H19NO7S2 — CID 54532384

IUPACethyl 5-cyclopropyl-4-(8-methylsulfonyl-2,3-dihydro-1,4-benzoxathiine-5-carbonyl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(S(C)(=O)=O)c2c1SCCO2
InChIInChI=1S/C19H19NO7S2/c1-3-25-19(22)14-13(16(27-20-14)10-4-5-10)15(21)11-6-7-12(29(2,23)24)17-18(11)28-9-8-26-17/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyYXKUXUVJAXWZTO-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.85
Rot. Bonds6

About ethyl 5-cyclopropyl-4-(8-methylsulfonyl-2,3-dihydro-1,4-benzoxathiine-5-carbonyl)-1,2-oxazole-3-carboxylate

ethyl 5-cyclopropyl-4-(8-methylsulfonyl-2,3-dihydro-1,4-benzoxathiine-5-carbonyl)-1,2-oxazole-3-carboxylate (PubChem CID 54532384) has the molecular formula C19H19NO7S2 and a molecular weight of 437.50 g/mol. Its IUPAC name is ethyl 5-cyclopropyl-4-(8-methylsulfonyl-2,3-dihydro-1,4-benzoxathiine-5-carbonyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclopropyl-4-(8-methylsulfonyl-2,3-dihydro-1,4-benzoxathiine-5-carbonyl)-1,2-oxazole-3-carboxylate
PubChem CID54532384
Molecular FormulaC19H19NO7S2
Molecular Weight437.50 g/mol
Exact Mass437.06
IUPAC Nameethyl 5-cyclopropyl-4-(8-methylsulfonyl-2,3-dihydro-1,4-benzoxathiine-5-carbonyl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(S(C)(=O)=O)c2c1SCCO2
InChIInChI=1S/C19H19NO7S2/c1-3-25-19(22)14-13(16(27-20-14)10-4-5-10)15(21)11-6-7-12(29(2,23)24)17-18(11)28-9-8-26-17/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyYXKUXUVJAXWZTO-UHFFFAOYSA-N
XLogP2.85
TPSA112.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclopropyl-4-(8-methylsulfonyl-2,3-dihydro-1,4-benzoxathiine-5-carbonyl)-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-cyclopropyl-4-(8-methylsulfonyl-2,3-dihydro-1,4-benzoxathiine-5-carbonyl)-1,2-oxazole-3-carboxylate (CID 54532384) is ethyl 5-cyclopropyl-4-(8-methylsulfonyl-2,3-dihydro-1,4-benzoxathiine-5-carbonyl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-cyclopropyl-4-(8-methylsulfonyl-2,3-dihydro-1,4-benzoxathiine-5-carbonyl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-cyclopropyl-4-(8-methylsulfonyl-2,3-dihydro-1,4-benzoxathiine-5-carbonyl)-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(S(C)(=O)=O)c2c1SCCO2.
What is the InChIKey of ethyl 5-cyclopropyl-4-(8-methylsulfonyl-2,3-dihydro-1,4-benzoxathiine-5-carbonyl)-1,2-oxazole-3-carboxylate?
The InChIKey is YXKUXUVJAXWZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO7S2/c1-3-25-19(22)14-13(16(27-20-14)10-4-5-10)15(21)11-6-7-12(29(2,23)24)17-18(11)28-9-8-26-17/h6-7,10H,3-5,8-9H2,1-2H3.
What are the key properties of ethyl 5-cyclopropyl-4-(8-methylsulfonyl-2,3-dihydro-1,4-benzoxathiine-5-carbonyl)-1,2-oxazole-3-carboxylate?
ethyl 5-cyclopropyl-4-(8-methylsulfonyl-2,3-dihydro-1,4-benzoxathiine-5-carbonyl)-1,2-oxazole-3-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclopropyl-4-(8-methylsulfonyl-2,3-dihydro-1,4-benzoxathiine-5-carbonyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 54532384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).