4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzothiazin-3-one

C17H17N3O3S — CID 42786262

IUPAC4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzothiazin-3-one
SMILESO=C(c1coc(CN2C(=O)CSc3ccccc32)n1)N1CCCC1
InChIInChI=1S/C17H17N3O3S/c21-16-11-24-14-6-2-1-5-13(14)20(16)9-15-18-12(10-23-15)17(22)19-7-3-4-8-19/h1-2,5-6,10H,3-4,7-9,11H2
InChIKeyURKZIRVBCYHGMJ-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.55
Rot. Bonds3

About 4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzothiazin-3-one

4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzothiazin-3-one (PubChem CID 42786262) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzothiazin-3-one
PubChem CID42786262
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzothiazin-3-one
SMILESO=C(c1coc(CN2C(=O)CSc3ccccc32)n1)N1CCCC1
InChIInChI=1S/C17H17N3O3S/c21-16-11-24-14-6-2-1-5-13(14)20(16)9-15-18-12(10-23-15)17(22)19-7-3-4-8-19/h1-2,5-6,10H,3-4,7-9,11H2
InChIKeyURKZIRVBCYHGMJ-UHFFFAOYSA-N
XLogP2.55
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(piperidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzothiazin-3-one
CID 4008070
N-[(2R)-3-methylbutan-2-yl]-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-oxazole-4-carboxamide
CID 7413113
4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
CID 4221499
6-[2-(2-chlorophenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
CID 42846553
6-[2-(2-methoxyphenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
CID 42846572
N-(furan-2-ylmethyl)-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 3968650
azocan-1-yl-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]methanone
CID 42509334
N-cyclohexyl-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 4013346
4-[2-oxo-2-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]ethyl]-1,4-benzothiazin-3-one
CID 3829623
(3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119137272
4-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
CID 18157500
4-[(3-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 15991959

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzothiazin-3-one (CID 42786262) is 4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzothiazin-3-one is O=C(c1coc(CN2C(=O)CSc3ccccc32)n1)N1CCCC1.
What is the InChIKey of 4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzothiazin-3-one?
The InChIKey is URKZIRVBCYHGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-16-11-24-14-6-2-1-5-13(14)20(16)9-15-18-12(10-23-15)17(22)19-7-3-4-8-19/h1-2,5-6,10H,3-4,7-9,11H2.
What are the key properties of 4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzothiazin-3-one?
4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzothiazin-3-one has a molecular weight of 343.41 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 42786262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).