ethane;(2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one

C20H22N2O2S2 — CID 91164404

IUPACethane;(2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one
SMILESCC.CC.O=C1Nc2ccccc2S/C1=C1/Sc2ccccc2NC1=O
InChIInChI=1S/C16H10N2O2S2.2C2H6/c19-15-13(21-11-7-3-1-5-9(11)17-15)14-16(20)18-10-6-2-4-8-12(10)22-14;2*1-2/h1-8H,(H,17,19)(H,18,20);2*1-2H3/b14-13+;;
InChIKeyNDIMFMXKXDKVTC-QDBORUFSSA-N
MW386.54 g/mol
LogP5.74
Rot. Bonds

About ethane;(2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one

ethane;(2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one (PubChem CID 91164404) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is ethane;(2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Nameethane;(2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one
PubChem CID91164404
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Nameethane;(2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one
SMILESCC.CC.O=C1Nc2ccccc2S/C1=C1/Sc2ccccc2NC1=O
InChIInChI=1S/C16H10N2O2S2.2C2H6/c19-15-13(21-11-7-3-1-5-9(11)17-15)14-16(20)18-10-6-2-4-8-12(10)22-14;2*1-2/h1-8H,(H,17,19)(H,18,20);2*1-2H3/b14-13+;;
InChIKeyNDIMFMXKXDKVTC-QDBORUFSSA-N
XLogP5.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;(2Z)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one
CID 91495993
ethane;10H-phenothiazine
CID 90730014
3-(chloromethyl)-2-phenyl-5H-1,5-benzothiazepin-4-one
CID 13154638
2-(4-fluorophenyl)-4-oxo-5H-1,5-benzothiazepine-3-carbonitrile
CID 21176575
copper;10H-phenothiazine;hydrochloride
CID 70634229
(2E)-2-(ethoxymethylidene)-4H-1,4-benzothiazin-3-one
CID 20678291
2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4278965
9-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one
CID 150355341
3,3-dimethyl-4H-1,4-benzothiazin-2-one
CID 115094877
propan-2-yl (2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetate
CID 101252911
boric acid;10H-phenothiazine
CID 159987394
3-amino-5H-1,5-benzothiazepin-4-one
CID 70506908

Frequently Asked Questions

What is the IUPAC name of ethane;(2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one?
The IUPAC name of ethane;(2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one (CID 91164404) is ethane;(2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for ethane;(2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for ethane;(2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one is CC.CC.O=C1Nc2ccccc2S/C1=C1/Sc2ccccc2NC1=O.
What is the InChIKey of ethane;(2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one?
The InChIKey is NDIMFMXKXDKVTC-QDBORUFSSA-N. The full InChI is InChI=1S/C16H10N2O2S2.2C2H6/c19-15-13(21-11-7-3-1-5-9(11)17-15)14-16(20)18-10-6-2-4-8-12(10)22-14;2*1-2/h1-8H,(H,17,19)(H,18,20);2*1-2H3/b14-13+;;.
What are the key properties of ethane;(2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one?
ethane;(2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one has a molecular weight of 386.54 g/mol, XLogP of 5.74, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 91164404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).