10H-pyrido[3,2-b][1,4]benzothiazine-4-carbonitrile;10H-pyrido[3,2-b][1,4]benzothiazine-4-carboximidamide;1-(10H-pyrido[3,2-b][1,4]benzothiazin-4-yl)ethanimine

C37H28N10S3 — CID 160685326

IUPAC10H-pyrido[3,2-b][1,4]benzothiazine-4-carbonitrile;10H-pyrido[3,2-b][1,4]benzothiazine-4-carboximidamide;1-(10H-pyrido[3,2-b][1,4]benzothiazin-4-yl)ethanimine
SMILESN#Cc1ccnc2c1Sc1ccccc1N2.[H]/N=C(\C)c1ccnc2c1Sc1ccccc1N2.[H]/N=C(\N)c1ccnc2c1Sc1ccccc1N2
InChIInChI=1S/C13H11N3S.C12H10N4S.C12H7N3S/c1-8(14)9-6-7-15-13-12(9)17-11-5-3-2-4-10(11)16-13;13-11(14)7-5-6-15-12-10(7)17-9-4-2-1-3-8(9)16-12;13-7-8-5-6-14-12-11(8)16-10-4-2-1-3-9(10)15-12/h2-7,14H,1H3,(H,15,16);1-6H,(H3,13,14)(H,15,16);1-6H,(H,14,15)/b14-8+;;
InChIKeyRORLYSCBUWUVMX-JPMXUBAOSA-N
MW708.90 g/mol
LogP9.41
Rot. Bonds2

About 10H-pyrido[3,2-b][1,4]benzothiazine-4-carbonitrile;10H-pyrido[3,2-b][1,4]benzothiazine-4-carboximidamide;1-(10H-pyrido[3,2-b][1,4]benzothiazin-4-yl)ethanimine

10H-pyrido[3,2-b][1,4]benzothiazine-4-carbonitrile;10H-pyrido[3,2-b][1,4]benzothiazine-4-carboximidamide;1-(10H-pyrido[3,2-b][1,4]benzothiazin-4-yl)ethanimine (PubChem CID 160685326) has the molecular formula C37H28N10S3 and a molecular weight of 708.90 g/mol. Its IUPAC name is 10H-pyrido[3,2-b][1,4]benzothiazine-4-carbonitrile;10H-pyrido[3,2-b][1,4]benzothiazine-4-carboximidamide;1-(10H-pyrido[3,2-b][1,4]benzothiazin-4-yl)ethanimine.

Molecular Properties

Compound Name10H-pyrido[3,2-b][1,4]benzothiazine-4-carbonitrile;10H-pyrido[3,2-b][1,4]benzothiazine-4-carboximidamide;1-(10H-pyrido[3,2-b][1,4]benzothiazin-4-yl)ethanimine
PubChem CID160685326
Molecular FormulaC37H28N10S3
Molecular Weight708.90 g/mol
Exact Mass708.17
IUPAC Name10H-pyrido[3,2-b][1,4]benzothiazine-4-carbonitrile;10H-pyrido[3,2-b][1,4]benzothiazine-4-carboximidamide;1-(10H-pyrido[3,2-b][1,4]benzothiazin-4-yl)ethanimine
SMILESN#Cc1ccnc2c1Sc1ccccc1N2.[H]/N=C(\C)c1ccnc2c1Sc1ccccc1N2.[H]/N=C(\N)c1ccnc2c1Sc1ccccc1N2
InChIInChI=1S/C13H11N3S.C12H10N4S.C12H7N3S/c1-8(14)9-6-7-15-13-12(9)17-11-5-3-2-4-10(11)16-13;13-11(14)7-5-6-15-12-10(7)17-9-4-2-1-3-8(9)16-12;13-7-8-5-6-14-12-11(8)16-10-4-2-1-3-9(10)15-12/h2-7,14H,1H3,(H,15,16);1-6H,(H3,13,14)(H,15,16);1-6H,(H,14,15)/b14-8+;;
InChIKeyRORLYSCBUWUVMX-JPMXUBAOSA-N
XLogP9.41
TPSA172.27 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500708.90
LogP ≤ 59.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10H-pyrido[3,2-b][1,4]benzothiazine-4-carbonitrile;10H-pyrido[3,2-b][1,4]benzothiazine-4-carboximidamide;1-(10H-pyrido[3,2-b][1,4]benzothiazin-4-yl)ethanimine?
The IUPAC name of 10H-pyrido[3,2-b][1,4]benzothiazine-4-carbonitrile;10H-pyrido[3,2-b][1,4]benzothiazine-4-carboximidamide;1-(10H-pyrido[3,2-b][1,4]benzothiazin-4-yl)ethanimine (CID 160685326) is 10H-pyrido[3,2-b][1,4]benzothiazine-4-carbonitrile;10H-pyrido[3,2-b][1,4]benzothiazine-4-carboximidamide;1-(10H-pyrido[3,2-b][1,4]benzothiazin-4-yl)ethanimine.
What is the SMILES notation for 10H-pyrido[3,2-b][1,4]benzothiazine-4-carbonitrile;10H-pyrido[3,2-b][1,4]benzothiazine-4-carboximidamide;1-(10H-pyrido[3,2-b][1,4]benzothiazin-4-yl)ethanimine?
The canonical SMILES for 10H-pyrido[3,2-b][1,4]benzothiazine-4-carbonitrile;10H-pyrido[3,2-b][1,4]benzothiazine-4-carboximidamide;1-(10H-pyrido[3,2-b][1,4]benzothiazin-4-yl)ethanimine is N#Cc1ccnc2c1Sc1ccccc1N2.[H]/N=C(\C)c1ccnc2c1Sc1ccccc1N2.[H]/N=C(\N)c1ccnc2c1Sc1ccccc1N2.
What is the InChIKey of 10H-pyrido[3,2-b][1,4]benzothiazine-4-carbonitrile;10H-pyrido[3,2-b][1,4]benzothiazine-4-carboximidamide;1-(10H-pyrido[3,2-b][1,4]benzothiazin-4-yl)ethanimine?
The InChIKey is RORLYSCBUWUVMX-JPMXUBAOSA-N. The full InChI is InChI=1S/C13H11N3S.C12H10N4S.C12H7N3S/c1-8(14)9-6-7-15-13-12(9)17-11-5-3-2-4-10(11)16-13;13-11(14)7-5-6-15-12-10(7)17-9-4-2-1-3-8(9)16-12;13-7-8-5-6-14-12-11(8)16-10-4-2-1-3-9(10)15-12/h2-7,14H,1H3,(H,15,16);1-6H,(H3,13,14)(H,15,16);1-6H,(H,14,15)/b14-8+;;.
What are the key properties of 10H-pyrido[3,2-b][1,4]benzothiazine-4-carbonitrile;10H-pyrido[3,2-b][1,4]benzothiazine-4-carboximidamide;1-(10H-pyrido[3,2-b][1,4]benzothiazin-4-yl)ethanimine?
10H-pyrido[3,2-b][1,4]benzothiazine-4-carbonitrile;10H-pyrido[3,2-b][1,4]benzothiazine-4-carboximidamide;1-(10H-pyrido[3,2-b][1,4]benzothiazin-4-yl)ethanimine has a molecular weight of 708.90 g/mol, XLogP of 9.41, 2 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10H-pyrido[3,2-b][1,4]benzothiazine-4-carbonitrile;10H-pyrido[3,2-b][1,4]benzothiazine-4-carboximidamide;1-(10H-pyrido[3,2-b][1,4]benzothiazin-4-yl)ethanimine is sourced from PubChem (CID 160685326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).