(3E)-2,3-bis(aminomethylidene)-1,4-benzothiazine-4-carbaldehyde

C11H11N3OS — CID 142088493

IUPAC(3E)-2,3-bis(aminomethylidene)-1,4-benzothiazine-4-carbaldehyde
SMILESNC=C1Sc2ccccc2N(C=O)/C1=C/N
InChIInChI=1S/C11H11N3OS/c12-5-9-11(6-13)16-10-4-2-1-3-8(10)14(9)7-15/h1-7H,12-13H2/b9-5+,11-6?
InChIKeyAZEJZOQYSLAMGB-PCIJQGJYSA-N
MW233.30 g/mol
LogP1.36
Rot. Bonds1

About (3E)-2,3-bis(aminomethylidene)-1,4-benzothiazine-4-carbaldehyde

(3E)-2,3-bis(aminomethylidene)-1,4-benzothiazine-4-carbaldehyde (PubChem CID 142088493) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is (3E)-2,3-bis(aminomethylidene)-1,4-benzothiazine-4-carbaldehyde.

Molecular Properties

Compound Name(3E)-2,3-bis(aminomethylidene)-1,4-benzothiazine-4-carbaldehyde
PubChem CID142088493
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name(3E)-2,3-bis(aminomethylidene)-1,4-benzothiazine-4-carbaldehyde
SMILESNC=C1Sc2ccccc2N(C=O)/C1=C/N
InChIInChI=1S/C11H11N3OS/c12-5-9-11(6-13)16-10-4-2-1-3-8(10)14(9)7-15/h1-7H,12-13H2/b9-5+,11-6?
InChIKeyAZEJZOQYSLAMGB-PCIJQGJYSA-N
XLogP1.36
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenothiazine-10-carbaldehyde
CID 11138870
2,3-bis(ethenyl)-1,4-benzothiazine-4-carbaldehyde
CID 143481394
3-(2-chlorophenothiazin-10-yl)prop-2-enamide
CID 169083351
10-(cyclopentadecylidenemethyl)phenothiazine
CID 86063318
N-tert-butyl-1-phenothiazin-10-ylmethanimine
CID 13071503
3-chloro-2H-1,3-benzothiazole-2-carbaldehyde
CID 87189009
3-(2-chlorophenyl)-1-phenothiazin-10-ylprop-2-en-1-one
CID 4292265
1-phenothiazin-10-ylprop-2-en-1-one
CID 13012850
phenothiazine-10-carbonitrile
CID 15926111
1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 5197132
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 139048746
2-(10-methylphenothiazin-2-yl)acetaldehyde
CID 87418442

Frequently Asked Questions

What is the IUPAC name of (3E)-2,3-bis(aminomethylidene)-1,4-benzothiazine-4-carbaldehyde?
The IUPAC name of (3E)-2,3-bis(aminomethylidene)-1,4-benzothiazine-4-carbaldehyde (CID 142088493) is (3E)-2,3-bis(aminomethylidene)-1,4-benzothiazine-4-carbaldehyde.
What is the SMILES notation for (3E)-2,3-bis(aminomethylidene)-1,4-benzothiazine-4-carbaldehyde?
The canonical SMILES for (3E)-2,3-bis(aminomethylidene)-1,4-benzothiazine-4-carbaldehyde is NC=C1Sc2ccccc2N(C=O)/C1=C/N.
What is the InChIKey of (3E)-2,3-bis(aminomethylidene)-1,4-benzothiazine-4-carbaldehyde?
The InChIKey is AZEJZOQYSLAMGB-PCIJQGJYSA-N. The full InChI is InChI=1S/C11H11N3OS/c12-5-9-11(6-13)16-10-4-2-1-3-8(10)14(9)7-15/h1-7H,12-13H2/b9-5+,11-6?.
What are the key properties of (3E)-2,3-bis(aminomethylidene)-1,4-benzothiazine-4-carbaldehyde?
(3E)-2,3-bis(aminomethylidene)-1,4-benzothiazine-4-carbaldehyde has a molecular weight of 233.30 g/mol, XLogP of 1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2,3-bis(aminomethylidene)-1,4-benzothiazine-4-carbaldehyde is sourced from PubChem (CID 142088493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).