3-(N-methylanilino)-4H-1,4-benzothiazine-2-carbaldehyde

C16H14N2OS — CID 135005034

IUPAC3-(N-methylanilino)-4H-1,4-benzothiazine-2-carbaldehyde
SMILESCN(C1=C(C=O)Sc2ccccc2N1)c1ccccc1
InChIInChI=1S/C16H14N2OS/c1-18(12-7-3-2-4-8-12)16-15(11-19)20-14-10-6-5-9-13(14)17-16/h2-11,17H,1H3
InChIKeyHXKPTLLEKZYGET-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.71
Rot. Bonds3

About 3-(N-methylanilino)-4H-1,4-benzothiazine-2-carbaldehyde

3-(N-methylanilino)-4H-1,4-benzothiazine-2-carbaldehyde (PubChem CID 135005034) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-(N-methylanilino)-4H-1,4-benzothiazine-2-carbaldehyde.

Molecular Properties

Compound Name3-(N-methylanilino)-4H-1,4-benzothiazine-2-carbaldehyde
PubChem CID135005034
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name3-(N-methylanilino)-4H-1,4-benzothiazine-2-carbaldehyde
SMILESCN(C1=C(C=O)Sc2ccccc2N1)c1ccccc1
InChIInChI=1S/C16H14N2OS/c1-18(12-7-3-2-4-8-12)16-15(11-19)20-14-10-6-5-9-13(14)17-16/h2-11,17H,1H3
InChIKeyHXKPTLLEKZYGET-UHFFFAOYSA-N
XLogP3.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethane;10H-phenothiazine
CID 90730014
1-methyl-10H-phenothiazine-4-carbaldehyde
CID 150565297
2,3-bis(ethenyl)-4H-1,4-benzothiazine;ethane
CID 142894619
10H-phenothiazine-1-carbaldehyde
CID 12553558
3-methyl-4H-1,4-benzothiazine-2-carboxylic acid
CID 4738066
2-methoxy-10H-phenothiazine-1-carbaldehyde
CID 22646428
1,2,3,4-tetramethyl-10H-phenothiazine
CID 91137984
copper;10H-phenothiazine;hydrochloride
CID 70634229
ethylcarbamic acid;10H-phenothiazine
CID 57349508
2,3,4-trifluoro-1-methyl-10H-phenothiazine
CID 69485794
2,3-bis(ethenyl)-4H-1,4-benzothiazine;molecular hydrogen
CID 142189141
ethane;(2Z)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one
CID 91495993

Frequently Asked Questions

What is the IUPAC name of 3-(N-methylanilino)-4H-1,4-benzothiazine-2-carbaldehyde?
The IUPAC name of 3-(N-methylanilino)-4H-1,4-benzothiazine-2-carbaldehyde (CID 135005034) is 3-(N-methylanilino)-4H-1,4-benzothiazine-2-carbaldehyde.
What is the SMILES notation for 3-(N-methylanilino)-4H-1,4-benzothiazine-2-carbaldehyde?
The canonical SMILES for 3-(N-methylanilino)-4H-1,4-benzothiazine-2-carbaldehyde is CN(C1=C(C=O)Sc2ccccc2N1)c1ccccc1.
What is the InChIKey of 3-(N-methylanilino)-4H-1,4-benzothiazine-2-carbaldehyde?
The InChIKey is HXKPTLLEKZYGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-18(12-7-3-2-4-8-12)16-15(11-19)20-14-10-6-5-9-13(14)17-16/h2-11,17H,1H3.
What are the key properties of 3-(N-methylanilino)-4H-1,4-benzothiazine-2-carbaldehyde?
3-(N-methylanilino)-4H-1,4-benzothiazine-2-carbaldehyde has a molecular weight of 282.37 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-methylanilino)-4H-1,4-benzothiazine-2-carbaldehyde is sourced from PubChem (CID 135005034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).