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

C19H16Cl2N2O2S — CID 7943591

IUPAC1-[4-[[3-(3,4-dichlorobenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(/N=C2\SCCCN2C(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H16Cl2N2O2S/c1-12(24)13-3-6-15(7-4-13)22-19-23(9-2-10-26-19)18(25)14-5-8-16(20)17(21)11-14/h3-8,11H,2,9-10H2,1H3/b22-19-
InChIKeyVCLKOZNTBJANID-QOCHGBHMSA-N
MW407.32 g/mol
LogP5.46
Rot. Bonds3

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

1-[4-[[3-(3,4-dichlorobenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone (PubChem CID 7943591) has the molecular formula C19H16Cl2N2O2S and a molecular weight of 407.32 g/mol. Its IUPAC name is 1-[4-[[3-(3,4-dichlorobenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(3,4-dichlorobenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone
PubChem CID7943591
Molecular FormulaC19H16Cl2N2O2S
Molecular Weight407.32 g/mol
Exact Mass406.03
IUPAC Name1-[4-[[3-(3,4-dichlorobenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(/N=C2\SCCCN2C(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H16Cl2N2O2S/c1-12(24)13-3-6-15(7-4-13)22-19-23(9-2-10-26-19)18(25)14-5-8-16(20)17(21)11-14/h3-8,11H,2,9-10H2,1H3/b22-19-
InChIKeyVCLKOZNTBJANID-QOCHGBHMSA-N
XLogP5.46
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.32
LogP ≤ 55.46
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-(3,5-dimethylbenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone
CID 7943621
4-[2-(3,4-dichlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-ethylphthalazin-1-one
CID 55335519
[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
3-[2-[2-(3,4-dichlorophenyl)imino-1,3-thiazinan-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 55335539
[2-(2,5-dimethylphenyl)imino-1,3-thiazinan-3-yl]-naphthalen-2-ylmethanone
CID 7943468
(2R)-6-[2-(2-chlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 40855992
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 78783392
(2-fluorophenyl)-(2-phenylimino-1,3-thiazinan-3-yl)methanone
CID 832819
[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone
CID 2475888
N-[3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-3-oxopropyl]-2,2-dimethylpropanamide
CID 24630648
4-[2-(2,6-dimethylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile
CID 8800345

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(3,4-dichlorobenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[3-(3,4-dichlorobenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone (CID 7943591) is 1-[4-[[3-(3,4-dichlorobenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[3-(3,4-dichlorobenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[3-(3,4-dichlorobenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone is CC(=O)c1ccc(/N=C2\SCCCN2C(=O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1-[4-[[3-(3,4-dichlorobenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone?
The InChIKey is VCLKOZNTBJANID-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H16Cl2N2O2S/c1-12(24)13-3-6-15(7-4-13)22-19-23(9-2-10-26-19)18(25)14-5-8-16(20)17(21)11-14/h3-8,11H,2,9-10H2,1H3/b22-19-.
What are the key properties of 1-[4-[[3-(3,4-dichlorobenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone?
1-[4-[[3-(3,4-dichlorobenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone has a molecular weight of 407.32 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(3,4-dichlorobenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone is sourced from PubChem (CID 7943591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).