(2E)-2-(dimethylaminomethylidene)-4-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one

C12H14N2O3S — CID 12507672

IUPAC(2E)-2-(dimethylaminomethylidene)-4-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one
SMILESCN(C)/C=C1\C(=O)N(C)c2ccccc2S1(=O)=O
InChIInChI=1S/C12H14N2O3S/c1-13(2)8-11-12(15)14(3)9-6-4-5-7-10(9)18(11,16)17/h4-8H,1-3H3/b11-8+
InChIKeyBIMIKDDLMFIVBJ-DHZHZOJOSA-N
MW266.32 g/mol
LogP0.84
Rot. Bonds1

About (2E)-2-(dimethylaminomethylidene)-4-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one

(2E)-2-(dimethylaminomethylidene)-4-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one (PubChem CID 12507672) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is (2E)-2-(dimethylaminomethylidene)-4-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2E)-2-(dimethylaminomethylidene)-4-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one
PubChem CID12507672
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name(2E)-2-(dimethylaminomethylidene)-4-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one
SMILESCN(C)/C=C1\C(=O)N(C)c2ccccc2S1(=O)=O
InChIInChI=1S/C12H14N2O3S/c1-13(2)8-11-12(15)14(3)9-6-4-5-7-10(9)18(11,16)17/h4-8H,1-3H3/b11-8+
InChIKeyBIMIKDDLMFIVBJ-DHZHZOJOSA-N
XLogP0.84
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-Ethyl-10H-phenothiazine 5,5-dioxide
CID 621197
10H-Phenothiazine, 10-acetyl-, 5,5-dioxide
CID 345722
2H-1,4-Benzothiazin-3(4H)-one 1,1-dioxide
CID 1490926
(2Z)-2-(2-oxo-2-pyrrolidin-1-ylethylidene)-2H-1,4-benzothiazin-3(4H)-one
CID 6110404
(2Z)-N-{3-[butyl(methyl)amino]propyl}-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene)acetamide
CID 16195324
1-(2-Methyl-6-piperidin-1-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 22550720
(2Z)-N-butyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene)acetamide
CID 5845692
(2Z)-N-(sec-butyl)-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene)acetamide
CID 15944841
4-acetyl-N-ethyl-N-phenyl-3,4-dihydro-2H-1,4-benzothiazine-6-sulfonamide
CID 22549938
4-Acetyl-3,4-dihydro-1lambda~6~,4-benzothiazine-1,1(2H)-dione
CID 230574
1-(2,3-Dihydro-4H-benzo[b][1,4]thiazin-4-yl)ethan-1-one
CID 12632276
3,10,10-Trioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
CID 23341982

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(dimethylaminomethylidene)-4-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one?
The IUPAC name of (2E)-2-(dimethylaminomethylidene)-4-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one (CID 12507672) is (2E)-2-(dimethylaminomethylidene)-4-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one.
What is the SMILES notation for (2E)-2-(dimethylaminomethylidene)-4-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one?
The canonical SMILES for (2E)-2-(dimethylaminomethylidene)-4-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one is CN(C)/C=C1\C(=O)N(C)c2ccccc2S1(=O)=O.
What is the InChIKey of (2E)-2-(dimethylaminomethylidene)-4-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one?
The InChIKey is BIMIKDDLMFIVBJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-13(2)8-11-12(15)14(3)9-6-4-5-7-10(9)18(11,16)17/h4-8H,1-3H3/b11-8+.
What are the key properties of (2E)-2-(dimethylaminomethylidene)-4-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one?
(2E)-2-(dimethylaminomethylidene)-4-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one has a molecular weight of 266.32 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(dimethylaminomethylidene)-4-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one is sourced from PubChem (CID 12507672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).