[(4aS,8aS)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanone

C19H23N3O4S2 — CID 97008863

IUPAC[(4aS,8aS)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanone
SMILESCc1nc(CSc2ccccc2C(=O)N2CCS(=O)(=O)[C@H]3CCCC[C@@H]32)no1
InChIInChI=1S/C19H23N3O4S2/c1-13-20-18(21-26-13)12-27-16-8-4-2-6-14(16)19(23)22-10-11-28(24,25)17-9-5-3-7-15(17)22/h2,4,6,8,15,17H,3,5,7,9-12H2,1H3/t15-,17-/m0/s1
InChIKeyHHISCKVZKRJOFP-RDJZCZTQSA-N
MW421.54 g/mol
LogP2.85
Rot. Bonds4

About [(4aS,8aS)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanone

[(4aS,8aS)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanone (PubChem CID 97008863) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is [(4aS,8aS)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanone.

Molecular Properties

Compound Name[(4aS,8aS)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanone
PubChem CID97008863
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC Name[(4aS,8aS)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanone
SMILESCc1nc(CSc2ccccc2C(=O)N2CCS(=O)(=O)[C@H]3CCCC[C@@H]32)no1
InChIInChI=1S/C19H23N3O4S2/c1-13-20-18(21-26-13)12-27-16-8-4-2-6-14(16)19(23)22-10-11-28(24,25)17-9-5-3-7-15(17)22/h2,4,6,8,15,17H,3,5,7,9-12H2,1H3/t15-,17-/m0/s1
InChIKeyHHISCKVZKRJOFP-RDJZCZTQSA-N
XLogP2.85
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_thiomorph_Z(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanone?
The IUPAC name of [(4aS,8aS)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanone (CID 97008863) is [(4aS,8aS)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanone.
What is the SMILES notation for [(4aS,8aS)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanone?
The canonical SMILES for [(4aS,8aS)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanone is Cc1nc(CSc2ccccc2C(=O)N2CCS(=O)(=O)[C@H]3CCCC[C@@H]32)no1.
What is the InChIKey of [(4aS,8aS)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanone?
The InChIKey is HHISCKVZKRJOFP-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-13-20-18(21-26-13)12-27-16-8-4-2-6-14(16)19(23)22-10-11-28(24,25)17-9-5-3-7-15(17)22/h2,4,6,8,15,17H,3,5,7,9-12H2,1H3/t15-,17-/m0/s1.
What are the key properties of [(4aS,8aS)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanone?
[(4aS,8aS)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanone has a molecular weight of 421.54 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanone is sourced from PubChem (CID 97008863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).