2-[(2Z)-2-phenacylidene-1,4-benzothiazin-3-yl]-1-phenylethanone

C24H17NO2S — CID 5472606

IUPAC2-[(2Z)-2-phenacylidene-1,4-benzothiazin-3-yl]-1-phenylethanone
SMILESO=C(/C=C1\Sc2ccccc2N=C1CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H17NO2S/c26-21(17-9-3-1-4-10-17)15-20-24(16-22(27)18-11-5-2-6-12-18)28-23-14-8-7-13-19(23)25-20/h1-14,16H,15H2/b24-16-
InChIKeyZCWVVNMCDXMIKN-JLPGSUDCSA-N
MW383.47 g/mol
LogP5.90
Rot. Bonds5

About 2-[(2Z)-2-phenacylidene-1,4-benzothiazin-3-yl]-1-phenylethanone

2-[(2Z)-2-phenacylidene-1,4-benzothiazin-3-yl]-1-phenylethanone (PubChem CID 5472606) has the molecular formula C24H17NO2S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[(2Z)-2-phenacylidene-1,4-benzothiazin-3-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2Z)-2-phenacylidene-1,4-benzothiazin-3-yl]-1-phenylethanone
PubChem CID5472606
Molecular FormulaC24H17NO2S
Molecular Weight383.47 g/mol
Exact Mass383.10
IUPAC Name2-[(2Z)-2-phenacylidene-1,4-benzothiazin-3-yl]-1-phenylethanone
SMILESO=C(/C=C1\Sc2ccccc2N=C1CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H17NO2S/c26-21(17-9-3-1-4-10-17)15-20-24(16-22(27)18-11-5-2-6-12-18)28-23-14-8-7-13-19(23)25-20/h1-14,16H,15H2/b24-16-
InChIKeyZCWVVNMCDXMIKN-JLPGSUDCSA-N
XLogP5.90
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.47
LogP ≤ 55.90
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

11-(2-Fluorophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 2865236
11-(3-Fluorophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 2865851
Mls003107240
CID 308243
10-(3-Methylphenyl)-9-thia-2-azatetracyclo[9.7.0.0^{3,8}.0^{13,18}]octadeca-1,3(8),4,6,13(18),14,16-heptaen-12-one
CID 3108037
Benzo[a]phenothiazin-5-one
CID 3011792
8-Methyl-10a-phenylindeno[2,1-b][1,4]benzothiazin-11-one
CID 60167458
6-Methyl-5H-benzo(a)phenothiazin-5-one
CID 279441
6-(4-fluorophenyl)-5a,6-dihydro-5H-benzo[b]indeno[1,2-e][1,4]thiazepin-5-one
CID 3725301
8-Methyl-10a-(4-methylphenyl)indeno[2,1-b][1,4]benzothiazin-11-one
CID 60165419
10a-(4-Methylphenyl)indeno[2,1-b][1,4]benzothiazin-11-one
CID 60165546
10a-Phenylindeno[2,1-b][1,4]benzothiazin-11-one
CID 60167457
6-Chlorobenzo(a)phenothiazin-5-one
CID 626799

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-phenacylidene-1,4-benzothiazin-3-yl]-1-phenylethanone?
The IUPAC name of 2-[(2Z)-2-phenacylidene-1,4-benzothiazin-3-yl]-1-phenylethanone (CID 5472606) is 2-[(2Z)-2-phenacylidene-1,4-benzothiazin-3-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(2Z)-2-phenacylidene-1,4-benzothiazin-3-yl]-1-phenylethanone?
The canonical SMILES for 2-[(2Z)-2-phenacylidene-1,4-benzothiazin-3-yl]-1-phenylethanone is O=C(/C=C1\Sc2ccccc2N=C1CC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(2Z)-2-phenacylidene-1,4-benzothiazin-3-yl]-1-phenylethanone?
The InChIKey is ZCWVVNMCDXMIKN-JLPGSUDCSA-N. The full InChI is InChI=1S/C24H17NO2S/c26-21(17-9-3-1-4-10-17)15-20-24(16-22(27)18-11-5-2-6-12-18)28-23-14-8-7-13-19(23)25-20/h1-14,16H,15H2/b24-16-.
What are the key properties of 2-[(2Z)-2-phenacylidene-1,4-benzothiazin-3-yl]-1-phenylethanone?
2-[(2Z)-2-phenacylidene-1,4-benzothiazin-3-yl]-1-phenylethanone has a molecular weight of 383.47 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-phenacylidene-1,4-benzothiazin-3-yl]-1-phenylethanone is sourced from PubChem (CID 5472606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).