1-[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone

C20H20N2O3S — CID 95974200

IUPAC1-[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone
SMILESCc1oc(-c2ccco2)nc1CC(=O)N1c2ccccc2S[C@@H](C)[C@@H]1C
InChIInChI=1S/C20H20N2O3S/c1-12-14(3)26-18-9-5-4-7-16(18)22(12)19(23)11-15-13(2)25-20(21-15)17-8-6-10-24-17/h4-10,12,14H,11H2,1-3H3/t12-,14-/m0/s1
InChIKeyXEKZKEZMZSYPMV-JSGCOSHPSA-N
MW368.46 g/mol
LogP4.70
Rot. Bonds3

About 1-[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone

1-[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone (PubChem CID 95974200) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone
PubChem CID95974200
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name1-[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone
SMILESCc1oc(-c2ccco2)nc1CC(=O)N1c2ccccc2S[C@@H](C)[C@@H]1C
InChIInChI=1S/C20H20N2O3S/c1-12-14(3)26-18-9-5-4-7-16(18)22(12)19(23)11-15-13(2)25-20(21-15)17-8-6-10-24-17/h4-10,12,14H,11H2,1-3H3/t12-,14-/m0/s1
InChIKeyXEKZKEZMZSYPMV-JSGCOSHPSA-N
XLogP4.70
TPSA59.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone?
The IUPAC name of 1-[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone (CID 95974200) is 1-[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone?
The canonical SMILES for 1-[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone is Cc1oc(-c2ccco2)nc1CC(=O)N1c2ccccc2S[C@@H](C)[C@@H]1C.
What is the InChIKey of 1-[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone?
The InChIKey is XEKZKEZMZSYPMV-JSGCOSHPSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-12-14(3)26-18-9-5-4-7-16(18)22(12)19(23)11-15-13(2)25-20(21-15)17-8-6-10-24-17/h4-10,12,14H,11H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of 1-[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone?
1-[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone has a molecular weight of 368.46 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone is sourced from PubChem (CID 95974200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).