4-[2-(3,4-dichlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-ethylphthalazin-1-one

C21H18Cl2N4O2S — CID 55335519

IUPAC4-[2-(3,4-dichlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-ethylphthalazin-1-one
SMILESCCn1nc(C(=O)N2CCCS/C2=N\c2ccc(Cl)c(Cl)c2)c2ccccc2c1=O
InChIInChI=1S/C21H18Cl2N4O2S/c1-2-27-19(28)15-7-4-3-6-14(15)18(25-27)20(29)26-10-5-11-30-21(26)24-13-8-9-16(22)17(23)12-13/h3-4,6-9,12H,2,5,10-11H2,1H3/b24-21-
InChIKeyZIAOIZYYOAFBQH-FLFQWRMESA-N
MW461.37 g/mol
LogP4.99
Rot. Bonds3

About 4-[2-(3,4-dichlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-ethylphthalazin-1-one

4-[2-(3,4-dichlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-ethylphthalazin-1-one (PubChem CID 55335519) has the molecular formula C21H18Cl2N4O2S and a molecular weight of 461.37 g/mol. Its IUPAC name is 4-[2-(3,4-dichlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-ethylphthalazin-1-one.

Molecular Properties

Compound Name4-[2-(3,4-dichlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-ethylphthalazin-1-one
PubChem CID55335519
Molecular FormulaC21H18Cl2N4O2S
Molecular Weight461.37 g/mol
Exact Mass460.05
IUPAC Name4-[2-(3,4-dichlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-ethylphthalazin-1-one
SMILESCCn1nc(C(=O)N2CCCS/C2=N\c2ccc(Cl)c(Cl)c2)c2ccccc2c1=O
InChIInChI=1S/C21H18Cl2N4O2S/c1-2-27-19(28)15-7-4-3-6-14(15)18(25-27)20(29)26-10-5-11-30-21(26)24-13-8-9-16(22)17(23)12-13/h3-4,6-9,12H,2,5,10-11H2,1H3/b24-21-
InChIKeyZIAOIZYYOAFBQH-FLFQWRMESA-N
XLogP4.99
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(azetidine-1-carbonyl)-2-ethylphthalazin-1-one
CID 26925219
[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone
CID 2475888
3-ethyl-4-oxophthalazine-1-carboxylate
CID 2388830
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9462970
N-(2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7733216
(5,6-dichloro-3-pyridinyl)-(2-phenylimino-1,3-thiazinan-3-yl)methanone
CID 8749122
3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile
CID 7943512
4-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]-2-ethylphthalazin-1-one
CID 94637107
2-ethyl-4-(2-phenylpyrrolidine-1-carbonyl)phthalazin-1-one
CID 75459961
N-(4-carbamoyl-3-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 55611056
2-ethyl-4-(4-methoxypiperidine-1-carbonyl)phthalazin-1-one
CID 56810543
4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one
CID 49071749

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dichlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-ethylphthalazin-1-one?
The IUPAC name of 4-[2-(3,4-dichlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-ethylphthalazin-1-one (CID 55335519) is 4-[2-(3,4-dichlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-ethylphthalazin-1-one.
What is the SMILES notation for 4-[2-(3,4-dichlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-ethylphthalazin-1-one?
The canonical SMILES for 4-[2-(3,4-dichlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-ethylphthalazin-1-one is CCn1nc(C(=O)N2CCCS/C2=N\c2ccc(Cl)c(Cl)c2)c2ccccc2c1=O.
What is the InChIKey of 4-[2-(3,4-dichlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-ethylphthalazin-1-one?
The InChIKey is ZIAOIZYYOAFBQH-FLFQWRMESA-N. The full InChI is InChI=1S/C21H18Cl2N4O2S/c1-2-27-19(28)15-7-4-3-6-14(15)18(25-27)20(29)26-10-5-11-30-21(26)24-13-8-9-16(22)17(23)12-13/h3-4,6-9,12H,2,5,10-11H2,1H3/b24-21-.
What are the key properties of 4-[2-(3,4-dichlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-ethylphthalazin-1-one?
4-[2-(3,4-dichlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-ethylphthalazin-1-one has a molecular weight of 461.37 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dichlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-ethylphthalazin-1-one is sourced from PubChem (CID 55335519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).