(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanenitrile

C19H13N3O2S2 — CID 51941997

IUPAC(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanenitrile
SMILESC[C@@H]1Sc2ccc(C(=O)[C@@H](C#N)c3nc4ccccc4s3)cc2NC1=O
InChIInChI=1S/C19H13N3O2S2/c1-10-18(24)21-14-8-11(6-7-16(14)25-10)17(23)12(9-20)19-22-13-4-2-3-5-15(13)26-19/h2-8,10,12H,1H3,(H,21,24)/t10-,12+/m0/s1
InChIKeyOBQKBUDHOCUBEY-CMPLNLGQSA-N
MW379.47 g/mol
LogP4.22
Rot. Bonds3

About (2R)-2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanenitrile

(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanenitrile (PubChem CID 51941997) has the molecular formula C19H13N3O2S2 and a molecular weight of 379.47 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanenitrile
PubChem CID51941997
Molecular FormulaC19H13N3O2S2
Molecular Weight379.47 g/mol
Exact Mass379.04
IUPAC Name(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanenitrile
SMILESC[C@@H]1Sc2ccc(C(=O)[C@@H](C#N)c3nc4ccccc4s3)cc2NC1=O
InChIInChI=1S/C19H13N3O2S2/c1-10-18(24)21-14-8-11(6-7-16(14)25-10)17(23)12(9-20)19-22-13-4-2-3-5-15(13)26-19/h2-8,10,12H,1H3,(H,21,24)/t10-,12+/m0/s1
InChIKeyOBQKBUDHOCUBEY-CMPLNLGQSA-N
XLogP4.22
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 40596091
N-(1,3-benzothiazol-2-ylmethyl)-N,2-dimethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 18117537
methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate
CID 75740175
(2S)-2-(1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)-3-oxopropanenitrile
CID 7116316
(2R)-2-cyano-N-cyclohexyl-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanamide
CID 98450060
(2R)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-oxopropanenitrile
CID 51962109
N,2-dimethyl-3-oxo-N-(1-phenylethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 51188160
(2S)-2-(1,3-benzothiazol-2-yl)-3-[4-(1,3-oxazol-5-yl)phenyl]-3-oxopropanenitrile
CID 97017969
N,N,2-trimethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42886140
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile
CID 97259268
N-[2-(dimethylamino)-1-phenylethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 86909674
phenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 42977549

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanenitrile?
The IUPAC name of (2R)-2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanenitrile (CID 51941997) is (2R)-2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanenitrile.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanenitrile?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanenitrile is C[C@@H]1Sc2ccc(C(=O)[C@@H](C#N)c3nc4ccccc4s3)cc2NC1=O.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanenitrile?
The InChIKey is OBQKBUDHOCUBEY-CMPLNLGQSA-N. The full InChI is InChI=1S/C19H13N3O2S2/c1-10-18(24)21-14-8-11(6-7-16(14)25-10)17(23)12(9-20)19-22-13-4-2-3-5-15(13)26-19/h2-8,10,12H,1H3,(H,21,24)/t10-,12+/m0/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanenitrile?
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanenitrile has a molecular weight of 379.47 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanenitrile is sourced from PubChem (CID 51941997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).