1-[4-[[3-(3,5-dimethylbenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone

C21H22N2O2S — CID 7943621

IUPAC1-[4-[[3-(3,5-dimethylbenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(/N=C2\SCCCN2C(=O)c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C21H22N2O2S/c1-14-11-15(2)13-18(12-14)20(25)23-9-4-10-26-21(23)22-19-7-5-17(6-8-19)16(3)24/h5-8,11-13H,4,9-10H2,1-3H3/b22-21-
InChIKeyOSNDZZDJBULDMU-DQRAZIAOSA-N
MW366.49 g/mol
LogP4.77
Rot. Bonds3

About 1-[4-[[3-(3,5-dimethylbenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone

1-[4-[[3-(3,5-dimethylbenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone (PubChem CID 7943621) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 1-[4-[[3-(3,5-dimethylbenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(3,5-dimethylbenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone
PubChem CID7943621
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name1-[4-[[3-(3,5-dimethylbenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(/N=C2\SCCCN2C(=O)c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C21H22N2O2S/c1-14-11-15(2)13-18(12-14)20(25)23-9-4-10-26-21(23)22-19-7-5-17(6-8-19)16(3)24/h5-8,11-13H,4,9-10H2,1-3H3/b22-21-
InChIKeyOSNDZZDJBULDMU-DQRAZIAOSA-N
XLogP4.77
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[3-(3,4-dichlorobenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone
CID 7943591
[2-(4-ethoxyphenyl)imino-1,3-thiazinan-3-yl]-(3-methylphenyl)methanone
CID 7948630
1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-2-naphthalen-1-yloxyethanone
CID 8895629
[2-(2,5-dimethylphenyl)imino-1,3-thiazinan-3-yl]-naphthalen-2-ylmethanone
CID 7943468
3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile
CID 7943512
(5,6-dichloro-3-pyridinyl)-(2-phenylimino-1,3-thiazinan-3-yl)methanone
CID 8749122
(3-chlorophenyl)-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]methanone
CID 7916179
[2-(2,5-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-(3-methylphenyl)methanone
CID 8781045
4-[2-(2,6-dimethylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile
CID 8800345
[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-nitrophenyl)methanone
CID 3688656
1,3-benzothiazol-6-yl-[2-(2,6-dimethylphenyl)imino-1,3-thiazinan-3-yl]methanone
CID 16549450
N-[3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-3-oxopropyl]-2,2-dimethylpropanamide
CID 24630648

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(3,5-dimethylbenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[3-(3,5-dimethylbenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone (CID 7943621) is 1-[4-[[3-(3,5-dimethylbenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[3-(3,5-dimethylbenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[3-(3,5-dimethylbenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone is CC(=O)c1ccc(/N=C2\SCCCN2C(=O)c2cc(C)cc(C)c2)cc1.
What is the InChIKey of 1-[4-[[3-(3,5-dimethylbenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone?
The InChIKey is OSNDZZDJBULDMU-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-14-11-15(2)13-18(12-14)20(25)23-9-4-10-26-21(23)22-19-7-5-17(6-8-19)16(3)24/h5-8,11-13H,4,9-10H2,1-3H3/b22-21-.
What are the key properties of 1-[4-[[3-(3,5-dimethylbenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone?
1-[4-[[3-(3,5-dimethylbenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone has a molecular weight of 366.49 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(3,5-dimethylbenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone is sourced from PubChem (CID 7943621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).