2-(1,3-benzoxazol-2-yl)-3-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile

C18H11N3O3S — CID 71896647

IUPAC2-(1,3-benzoxazol-2-yl)-3-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile
SMILESN#CC(C(=O)c1ccc2c(c1)NC(=O)CS2)c1nc2ccccc2o1
InChIInChI=1S/C18H11N3O3S/c19-8-11(18-21-12-3-1-2-4-14(12)24-18)17(23)10-5-6-15-13(7-10)20-16(22)9-25-15/h1-7,11H,9H2,(H,20,22)
InChIKeyVFIXPLGTAAYVNG-UHFFFAOYSA-N
MW349.37 g/mol
LogP3.36
Rot. Bonds3

About 2-(1,3-benzoxazol-2-yl)-3-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile

2-(1,3-benzoxazol-2-yl)-3-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile (PubChem CID 71896647) has the molecular formula C18H11N3O3S and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-3-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-3-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile
PubChem CID71896647
Molecular FormulaC18H11N3O3S
Molecular Weight349.37 g/mol
Exact Mass349.05
IUPAC Name2-(1,3-benzoxazol-2-yl)-3-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile
SMILESN#CC(C(=O)c1ccc2c(c1)NC(=O)CS2)c1nc2ccccc2o1
InChIInChI=1S/C18H11N3O3S/c19-8-11(18-21-12-3-1-2-4-14(12)24-18)17(23)10-5-6-15-13(7-10)20-16(22)9-25-15/h1-7,11H,9H2,(H,20,22)
InChIKeyVFIXPLGTAAYVNG-UHFFFAOYSA-N
XLogP3.36
TPSA95.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzoxazol-2-yl)-3-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile with MolForge

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Related Compounds

2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile
CID 86981913
6-benzoyl-4H-1,4-benzothiazin-3-one
CID 11958353
3-oxo-N-phenyl-4H-1,4-benzothiazine-6-carboxamide
CID 24643274
(2-fluorophenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 78776780
N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 38135193
6-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 27782413
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanenitrile
CID 51941997
[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 2517007
S-[(3R)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl] ethanethioate
CID 41076181
N-[2-(difluoromethoxy)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51145660
(2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16577438
N-[2-[(3S)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl]phenyl]acetamide
CID 99798816

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile (CID 71896647) is 2-(1,3-benzoxazol-2-yl)-3-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-3-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-3-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile is N#CC(C(=O)c1ccc2c(c1)NC(=O)CS2)c1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-3-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile?
The InChIKey is VFIXPLGTAAYVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O3S/c19-8-11(18-21-12-3-1-2-4-14(12)24-18)17(23)10-5-6-15-13(7-10)20-16(22)9-25-15/h1-7,11H,9H2,(H,20,22).
What are the key properties of 2-(1,3-benzoxazol-2-yl)-3-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile?
2-(1,3-benzoxazol-2-yl)-3-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile has a molecular weight of 349.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-3-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile is sourced from PubChem (CID 71896647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).