1-[(4aR,8aS)-4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-2-(3-cyclopropylphenyl)ethanone

C18H23NO4S — CID 129347982

IUPAC1-[(4aR,8aS)-4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-2-(3-cyclopropylphenyl)ethanone
SMILESO=C(Cc1cccc(C2CC2)c1)N1CCS(=O)(=O)[C@H]2COCC[C@@H]21
InChIInChI=1S/C18H23NO4S/c20-18(11-13-2-1-3-15(10-13)14-4-5-14)19-7-9-24(21,22)17-12-23-8-6-16(17)19/h1-3,10,14,16-17H,4-9,11-12H2/t16-,17-/m0/s1
InChIKeyKSJSYPPWQGXGKH-IRXDYDNUSA-N
MW349.45 g/mol
LogP1.52
Rot. Bonds3

About 1-[(4aR,8aS)-4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-2-(3-cyclopropylphenyl)ethanone

1-[(4aR,8aS)-4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-2-(3-cyclopropylphenyl)ethanone (PubChem CID 129347982) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is 1-[(4aR,8aS)-4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-2-(3-cyclopropylphenyl)ethanone.

Molecular Properties

Compound Name1-[(4aR,8aS)-4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-2-(3-cyclopropylphenyl)ethanone
PubChem CID129347982
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name1-[(4aR,8aS)-4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-2-(3-cyclopropylphenyl)ethanone
SMILESO=C(Cc1cccc(C2CC2)c1)N1CCS(=O)(=O)[C@H]2COCC[C@@H]21
InChIInChI=1S/C18H23NO4S/c20-18(11-13-2-1-3-15(10-13)14-4-5-14)19-7-9-24(21,22)17-12-23-8-6-16(17)19/h1-3,10,14,16-17H,4-9,11-12H2/t16-,17-/m0/s1
InChIKeyKSJSYPPWQGXGKH-IRXDYDNUSA-N
XLogP1.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,8aS)-4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-2-(3-cyclopropylphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-2-(3-cyclopropylphenyl)ethanone?
The IUPAC name of 1-[(4aR,8aS)-4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-2-(3-cyclopropylphenyl)ethanone (CID 129347982) is 1-[(4aR,8aS)-4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-2-(3-cyclopropylphenyl)ethanone.
What is the SMILES notation for 1-[(4aR,8aS)-4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-2-(3-cyclopropylphenyl)ethanone?
The canonical SMILES for 1-[(4aR,8aS)-4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-2-(3-cyclopropylphenyl)ethanone is O=C(Cc1cccc(C2CC2)c1)N1CCS(=O)(=O)[C@H]2COCC[C@@H]21.
What is the InChIKey of 1-[(4aR,8aS)-4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-2-(3-cyclopropylphenyl)ethanone?
The InChIKey is KSJSYPPWQGXGKH-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H23NO4S/c20-18(11-13-2-1-3-15(10-13)14-4-5-14)19-7-9-24(21,22)17-12-23-8-6-16(17)19/h1-3,10,14,16-17H,4-9,11-12H2/t16-,17-/m0/s1.
What are the key properties of 1-[(4aR,8aS)-4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-2-(3-cyclopropylphenyl)ethanone?
1-[(4aR,8aS)-4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-2-(3-cyclopropylphenyl)ethanone has a molecular weight of 349.45 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-2-(3-cyclopropylphenyl)ethanone is sourced from PubChem (CID 129347982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).