2-(2-chloro-6-fluorophenyl)-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone

C19H17Cl2FN2OS — CID 7943533

IUPAC2-(2-chloro-6-fluorophenyl)-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone
SMILESCc1ccc(/N=C2\SCCCN2C(=O)Cc2c(F)cccc2Cl)cc1Cl
InChIInChI=1S/C19H17Cl2FN2OS/c1-12-6-7-13(10-16(12)21)23-19-24(8-3-9-26-19)18(25)11-14-15(20)4-2-5-17(14)22/h2,4-7,10H,3,8-9,11H2,1H3/b23-19-
InChIKeyNVGHYDAVLAAGDB-NMWGTECJSA-N
MW411.33 g/mol
LogP5.64
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone (PubChem CID 7943533) has the molecular formula C19H17Cl2FN2OS and a molecular weight of 411.33 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone
PubChem CID7943533
Molecular FormulaC19H17Cl2FN2OS
Molecular Weight411.33 g/mol
Exact Mass410.04
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone
SMILESCc1ccc(/N=C2\SCCCN2C(=O)Cc2c(F)cccc2Cl)cc1Cl
InChIInChI=1S/C19H17Cl2FN2OS/c1-12-6-7-13(10-16(12)21)23-19-24(8-3-9-26-19)18(25)11-14-15(20)4-2-5-17(14)22/h2,4-7,10H,3,8-9,11H2,1H3/b23-19-
InChIKeyNVGHYDAVLAAGDB-NMWGTECJSA-N
XLogP5.64
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.33
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 42601205
1-[3-[2-(3-Chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 24687570
1-[2-(3-Chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2,2-diphenylethanone
CID 2446527
(2E)-N-(3-chloro-4-methylphenyl)-2-[(3-fluorophenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3591502
(2Z)-2-[(3-chloro-4-methylphenyl)imino]-N-(4-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3848768
(2E)-N-(3-chloro-4-methylphenyl)-2-[(4-fluorophenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5186550
(2Z)-2-[(3-chloro-4-methylphenyl)imino]-N-(2-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3757701
(2E)-N-(3-chloro-4-methylphenyl)-3-methyl-4-oxo-2-{[3-(trifluoromethyl)phenyl]imino}-1,3-thiazinane-6-carboxamide
CID 4086671
2-{[(2-Chloro-6-fluorophenyl)methyl]sulfanyl}-3-[2-(cyclohex-1-EN-1-YL)ethyl]-3,4-dihydroquinazolin-4-one
CID 4198060
2-{[(2-Chloro-4-fluorophenyl)methyl]sulfanyl}-3-[2-(cyclohex-1-EN-1-YL)ethyl]-3,4-dihydroquinazolin-4-one
CID 5158913
2-[(2-Chloro-4-fluorophenyl)methylsulfanyl]-3-(3-piperidin-1-ylpropyl)quinazolin-4-one
CID 23794421
1-[2-(2-Chlorophenyl)imino-1,3-thiazolidin-3-yl]-3-(2-fluorophenyl)propan-1-one
CID 53535636

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone (CID 7943533) is 2-(2-chloro-6-fluorophenyl)-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone is Cc1ccc(/N=C2\SCCCN2C(=O)Cc2c(F)cccc2Cl)cc1Cl.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone?
The InChIKey is NVGHYDAVLAAGDB-NMWGTECJSA-N. The full InChI is InChI=1S/C19H17Cl2FN2OS/c1-12-6-7-13(10-16(12)21)23-19-24(8-3-9-26-19)18(25)11-14-15(20)4-2-5-17(14)22/h2,4-7,10H,3,8-9,11H2,1H3/b23-19-.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone has a molecular weight of 411.33 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone is sourced from PubChem (CID 7943533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).