2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone

C18H16Cl2N2OS — CID 4656759

IUPAC2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone
SMILESO=C(CN1CCS/C1=N\Cc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H16Cl2N2OS/c19-15-7-6-14(10-16(15)20)17(23)12-22-8-9-24-18(22)21-11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2/b21-18-
InChIKeyKWBVYIULQOVUJM-UZYVYHOESA-N
MW379.31 g/mol
LogP4.78
Rot. Bonds5

About 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone

2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone (PubChem CID 4656759) has the molecular formula C18H16Cl2N2OS and a molecular weight of 379.31 g/mol. Its IUPAC name is 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone
PubChem CID4656759
Molecular FormulaC18H16Cl2N2OS
Molecular Weight379.31 g/mol
Exact Mass378.04
IUPAC Name2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone
SMILESO=C(CN1CCS/C1=N\Cc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H16Cl2N2OS/c19-15-7-6-14(10-16(15)20)17(23)12-22-8-9-24-18(22)21-11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2/b21-18-
InChIKeyKWBVYIULQOVUJM-UZYVYHOESA-N
XLogP4.78
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 54.78
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

(E)-2-(2-(benzylimino)thiazolidin-3-yl)-1-(4-chlorophenyl)ethanone hydrobromide
CID 12005515
2-{2-[(E)-Benzylimino]-thiazolidin-3-yl}-1-phenyl-ethanone
CID 12005521
(E)-2-(2-(benzylimino)thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone hydrobromide
CID 12005901
2-[Benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide
CID 12006248
1-(3,4-Dichlorophenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone
CID 2799691
2-[(2E)-2-(benzylimino)-1,3-thiazolidin-3-yl]-1-(4-chlorophenyl)ethanone
CID 921380
2-[(2E)-2-(benzylimino)-1,3-thiazolidin-3-yl]-1-phenylethanone
CID 921933
2-[Benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone
CID 2308265
[2-[(3,4-Dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 3378035
[2-[(3,4-Dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2,6-difluorophenyl)methanone
CID 3499274
[2-[(3,4-Dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-fluorophenyl)methanone
CID 3596113
[2-[(3,4-Dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4-difluorophenyl)methanone
CID 4100685

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone (CID 4656759) is 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone is O=C(CN1CCS/C1=N\Cc1ccccc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone?
The InChIKey is KWBVYIULQOVUJM-UZYVYHOESA-N. The full InChI is InChI=1S/C18H16Cl2N2OS/c19-15-7-6-14(10-16(15)20)17(23)12-22-8-9-24-18(22)21-11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2/b21-18-.
What are the key properties of 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone?
2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone has a molecular weight of 379.31 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 4656759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).