2-[2-(4-nitrophenyl)ethenyl]-5,6-dihydro-4H-1,3-thiazine

C12H12N2O2S — CID 131876734

IUPAC2-[2-(4-nitrophenyl)ethenyl]-5,6-dihydro-4H-1,3-thiazine
SMILESO=[N+]([O-])c1ccc(C=CC2=NCCCS2)cc1
InChIInChI=1S/C12H12N2O2S/c15-14(16)11-5-2-10(3-6-11)4-7-12-13-8-1-9-17-12/h2-7H,1,8-9H2
InChIKeyKQODNIUTISKTJV-UHFFFAOYSA-N
MW248.31 g/mol
LogP3.14
Rot. Bonds3

About 2-[2-(4-nitrophenyl)ethenyl]-5,6-dihydro-4H-1,3-thiazine

2-[2-(4-nitrophenyl)ethenyl]-5,6-dihydro-4H-1,3-thiazine (PubChem CID 131876734) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-[2-(4-nitrophenyl)ethenyl]-5,6-dihydro-4H-1,3-thiazine.

Molecular Properties

Compound Name2-[2-(4-nitrophenyl)ethenyl]-5,6-dihydro-4H-1,3-thiazine
PubChem CID131876734
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-[2-(4-nitrophenyl)ethenyl]-5,6-dihydro-4H-1,3-thiazine
SMILESO=[N+]([O-])c1ccc(C=CC2=NCCCS2)cc1
InChIInChI=1S/C12H12N2O2S/c15-14(16)11-5-2-10(3-6-11)4-7-12-13-8-1-9-17-12/h2-7H,1,8-9H2
InChIKeyKQODNIUTISKTJV-UHFFFAOYSA-N
XLogP3.14
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-(4-nitrophenyl)ethenyl]-5,6-dihydro-4H-1,3-thiazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1H-imidazole
CID 121220339
4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
2-[2-(3-bromophenyl)ethenyl]-5,6-dihydro-4H-1,3-thiazine
CID 131877950
1-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 101089692
1-nitro-4-[(Z)-2-nitroethenyl]benzene
CID 19165773
1-[(E)-3-bromoprop-1-enyl]-4-nitrobenzene
CID 10444388
(Z)-N,N-dimethyl-2-(4-nitrophenyl)ethenamine
CID 129396648
trimethyl-[(E)-2-(4-nitrophenyl)ethenyl]silane
CID 13196779
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
4-[2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 67151593

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitrophenyl)ethenyl]-5,6-dihydro-4H-1,3-thiazine?
The IUPAC name of 2-[2-(4-nitrophenyl)ethenyl]-5,6-dihydro-4H-1,3-thiazine (CID 131876734) is 2-[2-(4-nitrophenyl)ethenyl]-5,6-dihydro-4H-1,3-thiazine.
What is the SMILES notation for 2-[2-(4-nitrophenyl)ethenyl]-5,6-dihydro-4H-1,3-thiazine?
The canonical SMILES for 2-[2-(4-nitrophenyl)ethenyl]-5,6-dihydro-4H-1,3-thiazine is O=[N+]([O-])c1ccc(C=CC2=NCCCS2)cc1.
What is the InChIKey of 2-[2-(4-nitrophenyl)ethenyl]-5,6-dihydro-4H-1,3-thiazine?
The InChIKey is KQODNIUTISKTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c15-14(16)11-5-2-10(3-6-11)4-7-12-13-8-1-9-17-12/h2-7H,1,8-9H2.
What are the key properties of 2-[2-(4-nitrophenyl)ethenyl]-5,6-dihydro-4H-1,3-thiazine?
2-[2-(4-nitrophenyl)ethenyl]-5,6-dihydro-4H-1,3-thiazine has a molecular weight of 248.31 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitrophenyl)ethenyl]-5,6-dihydro-4H-1,3-thiazine is sourced from PubChem (CID 131876734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).