2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one

C18H22N2O5S — CID 110312388

IUPAC2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
SMILESO=C(c1ccc(N2C(=O)CCS2(=O)=O)cc1)N1CCOC2CCCCC21
InChIInChI=1S/C18H22N2O5S/c21-17-9-12-26(23,24)20(17)14-7-5-13(6-8-14)18(22)19-10-11-25-16-4-2-1-3-15(16)19/h5-8,15-16H,1-4,9-12H2
InChIKeyRVPZDHVQHVWHMG-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.54
Rot. Bonds2

About 2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one

2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (PubChem CID 110312388) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one.

Molecular Properties

Compound Name2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
PubChem CID110312388
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
SMILESO=C(c1ccc(N2C(=O)CCS2(=O)=O)cc1)N1CCOC2CCCCC21
InChIInChI=1S/C18H22N2O5S/c21-17-9-12-26(23,24)20(17)14-7-5-13(6-8-14)18(22)19-10-11-25-16-4-2-1-3-15(16)19/h5-8,15-16H,1-4,9-12H2
InChIKeyRVPZDHVQHVWHMG-UHFFFAOYSA-N
XLogP1.54
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one with MolForge

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Related Compounds

2-[4-(4-methylpiperidine-1-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 20996542
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[4-(aminomethyl)phenyl]methanone
CID 60947041
1-[4-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carbonyl)phenyl]pyrrolidin-2-one
CID 110308303
1-[4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-4-carboxamide
CID 20898558
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(4-tert-butylphenyl)methanone
CID 94487129
[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1H-indol-6-yl)methanone
CID 94613419
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(1H-indol-6-yl)methanone
CID 51088257
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-bromo-3-pyridinyl)methanone
CID 66462936
4-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-N-cyclopropylbenzenesulfonamide
CID 94133368
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3,5-diaminophenyl)methanone
CID 61108164
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)-N,N,2-trimethylbenzenesulfonamide
CID 110312395
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-aminophenyl)methanone
CID 54906161

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The IUPAC name of 2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (CID 110312388) is 2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one.
What is the SMILES notation for 2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The canonical SMILES for 2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one is O=C(c1ccc(N2C(=O)CCS2(=O)=O)cc1)N1CCOC2CCCCC21.
What is the InChIKey of 2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The InChIKey is RVPZDHVQHVWHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c21-17-9-12-26(23,24)20(17)14-7-5-13(6-8-14)18(22)19-10-11-25-16-4-2-1-3-15(16)19/h5-8,15-16H,1-4,9-12H2.
What are the key properties of 2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one has a molecular weight of 378.45 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one is sourced from PubChem (CID 110312388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).