[5-(4-ethylphenyl)furan-2-yl]-[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone

C18H21NO4S — CID 96565371

IUPAC[5-(4-ethylphenyl)furan-2-yl]-[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
SMILESCCc1ccc(-c2ccc(C(=O)N3CCS(=O)(=O)C[C@H]3C)o2)cc1
InChIInChI=1S/C18H21NO4S/c1-3-14-4-6-15(7-5-14)16-8-9-17(23-16)18(20)19-10-11-24(21,22)12-13(19)2/h4-9,13H,3,10-12H2,1-2H3/t13-/m1/s1
InChIKeyCLZNPPYVNDSYSX-CYBMUJFWSA-N
MW347.44 g/mol
LogP2.77
Rot. Bonds3

About [5-(4-ethylphenyl)furan-2-yl]-[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone

[5-(4-ethylphenyl)furan-2-yl]-[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone (PubChem CID 96565371) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is [5-(4-ethylphenyl)furan-2-yl]-[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone.

Molecular Properties

Compound Name[5-(4-ethylphenyl)furan-2-yl]-[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
PubChem CID96565371
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name[5-(4-ethylphenyl)furan-2-yl]-[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
SMILESCCc1ccc(-c2ccc(C(=O)N3CCS(=O)(=O)C[C@H]3C)o2)cc1
InChIInChI=1S/C18H21NO4S/c1-3-14-4-6-15(7-5-14)16-8-9-17(23-16)18(20)19-10-11-24(21,22)12-13(19)2/h4-9,13H,3,10-12H2,1-2H3/t13-/m1/s1
InChIKeyCLZNPPYVNDSYSX-CYBMUJFWSA-N
XLogP2.77
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(4-ethylphenyl)furan-2-yl]-[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The IUPAC name of [5-(4-ethylphenyl)furan-2-yl]-[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone (CID 96565371) is [5-(4-ethylphenyl)furan-2-yl]-[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone.
What is the SMILES notation for [5-(4-ethylphenyl)furan-2-yl]-[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The canonical SMILES for [5-(4-ethylphenyl)furan-2-yl]-[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone is CCc1ccc(-c2ccc(C(=O)N3CCS(=O)(=O)C[C@H]3C)o2)cc1.
What is the InChIKey of [5-(4-ethylphenyl)furan-2-yl]-[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The InChIKey is CLZNPPYVNDSYSX-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-3-14-4-6-15(7-5-14)16-8-9-17(23-16)18(20)19-10-11-24(21,22)12-13(19)2/h4-9,13H,3,10-12H2,1-2H3/t13-/m1/s1.
What are the key properties of [5-(4-ethylphenyl)furan-2-yl]-[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
[5-(4-ethylphenyl)furan-2-yl]-[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone has a molecular weight of 347.44 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-ethylphenyl)furan-2-yl]-[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone is sourced from PubChem (CID 96565371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).