3-methyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylbut-2-en-1-one

C16H14N2OS — CID 110179797

IUPAC3-methyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1c2ccccc2Sc2cccnc21
InChIInChI=1S/C16H14N2OS/c1-11(2)10-15(19)18-12-6-3-4-7-13(12)20-14-8-5-9-17-16(14)18/h3-10H,1-2H3
InChIKeySYTUTXSMQVSJRK-UHFFFAOYSA-N
MW282.37 g/mol
LogP4.18
Rot. Bonds1

About 3-methyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylbut-2-en-1-one

3-methyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylbut-2-en-1-one (PubChem CID 110179797) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-methyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylbut-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylbut-2-en-1-one
PubChem CID110179797
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name3-methyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1c2ccccc2Sc2cccnc21
InChIInChI=1S/C16H14N2OS/c1-11(2)10-15(19)18-12-6-3-4-7-13(12)20-14-8-5-9-17-16(14)18/h3-10H,1-2H3
InChIKeySYTUTXSMQVSJRK-UHFFFAOYSA-N
XLogP4.18
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-ethylpiperidin-4-yl) pyrido[3,2-b][1,4]benzothiazine-10-carboxylate
CID 3048139
S-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl] pyrido[3,2-b][1,4]benzothiazine-10-carbothioate;dihydrochloride
CID 21119797
1-phenothiazin-10-ylprop-2-en-1-one
CID 13012850
3-[bis(prop-2-enyl)amino]propyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride
CID 3048190
2,2-dimethyl-1-phenothiazin-10-ylpropan-1-one;methane
CID 158923820
3-piperidin-1-ium-1-ylpropyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride
CID 110173971
2-(2-pyrrolidin-1-ium-1-ylethoxy)ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride
CID 110174347
2-[(5-pyrido[3,2-b][1,4]benzothiazin-10-ylthiophen-2-yl)methylidene]indene-1,3-dione
CID 137411173
dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium
CID 68631134
benzoic acid;N,N-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-amine
CID 175196790
3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl acetate dichloride
CID 110174339
10-methylpyrido[3,2-b][1,4]benzothiazine-7-carboxylic acid
CID 110179869

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylbut-2-en-1-one?
The IUPAC name of 3-methyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylbut-2-en-1-one (CID 110179797) is 3-methyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylbut-2-en-1-one.
What is the SMILES notation for 3-methyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylbut-2-en-1-one?
The canonical SMILES for 3-methyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylbut-2-en-1-one is CC(C)=CC(=O)N1c2ccccc2Sc2cccnc21.
What is the InChIKey of 3-methyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylbut-2-en-1-one?
The InChIKey is SYTUTXSMQVSJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-11(2)10-15(19)18-12-6-3-4-7-13(12)20-14-8-5-9-17-16(14)18/h3-10H,1-2H3.
What are the key properties of 3-methyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylbut-2-en-1-one?
3-methyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylbut-2-en-1-one has a molecular weight of 282.37 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylbut-2-en-1-one is sourced from PubChem (CID 110179797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).