4-[2-(3-chloro-4-methoxyphenyl)ethylimino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one

C21H23ClN2O4S — CID 91588378

IUPAC4-[2-(3-chloro-4-methoxyphenyl)ethylimino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one
SMILESCOc1ccc(CC/N=C2\C(=O)N(C(C)C)S(=O)(=O)C2c2ccccc2)cc1Cl
InChIInChI=1S/C21H23ClN2O4S/c1-14(2)24-21(25)19(20(29(24,26)27)16-7-5-4-6-8-16)23-12-11-15-9-10-18(28-3)17(22)13-15/h4-10,13-14,20H,11-12H2,1-3H3/b23-19-
InChIKeyVGNDFKOPBIYNQD-NMWGTECJSA-N
MW434.95 g/mol
LogP3.65
Rot. Bonds6

About 4-[2-(3-chloro-4-methoxyphenyl)ethylimino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one

4-[2-(3-chloro-4-methoxyphenyl)ethylimino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one (PubChem CID 91588378) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is 4-[2-(3-chloro-4-methoxyphenyl)ethylimino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one.

Molecular Properties

Compound Name4-[2-(3-chloro-4-methoxyphenyl)ethylimino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one
PubChem CID91588378
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name4-[2-(3-chloro-4-methoxyphenyl)ethylimino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one
SMILESCOc1ccc(CC/N=C2\C(=O)N(C(C)C)S(=O)(=O)C2c2ccccc2)cc1Cl
InChIInChI=1S/C21H23ClN2O4S/c1-14(2)24-21(25)19(20(29(24,26)27)16-7-5-4-6-8-16)23-12-11-15-9-10-18(28-3)17(22)13-15/h4-10,13-14,20H,11-12H2,1-3H3/b23-19-
InChIKeyVGNDFKOPBIYNQD-NMWGTECJSA-N
XLogP3.65
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one
CID 90979984
(1R)-2-[2-(3-chloro-4-methoxyphenyl)ethylamino]-1-phenylethanol
CID 7319732
5-(3-chloro-4-methoxyphenyl)pentane-2,3-diol
CID 83928573
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 65022718
3-(3-chloro-4-methoxyphenyl)-2-phenylpropan-1-amine
CID 82141792
2-chloro-4-(3-chloropropyl)-1-methoxybenzene
CID 83800842
3-(3-chloro-4-methoxyphenyl)-N-(1-phenylpiperidin-4-yl)propanamide
CID 60566295
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638356
N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylbutan-1-amine
CID 65021628
2-chloro-4-(3,3-dimethylbutyl)-1-methoxybenzene
CID 59453588
2-chloro-1-methoxy-4-(methylsulfinylmethyl)benzene
CID 130611614

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloro-4-methoxyphenyl)ethylimino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one?
The IUPAC name of 4-[2-(3-chloro-4-methoxyphenyl)ethylimino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one (CID 91588378) is 4-[2-(3-chloro-4-methoxyphenyl)ethylimino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one.
What is the SMILES notation for 4-[2-(3-chloro-4-methoxyphenyl)ethylimino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one?
The canonical SMILES for 4-[2-(3-chloro-4-methoxyphenyl)ethylimino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one is COc1ccc(CC/N=C2\C(=O)N(C(C)C)S(=O)(=O)C2c2ccccc2)cc1Cl.
What is the InChIKey of 4-[2-(3-chloro-4-methoxyphenyl)ethylimino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one?
The InChIKey is VGNDFKOPBIYNQD-NMWGTECJSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-14(2)24-21(25)19(20(29(24,26)27)16-7-5-4-6-8-16)23-12-11-15-9-10-18(28-3)17(22)13-15/h4-10,13-14,20H,11-12H2,1-3H3/b23-19-.
What are the key properties of 4-[2-(3-chloro-4-methoxyphenyl)ethylimino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one?
4-[2-(3-chloro-4-methoxyphenyl)ethylimino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one has a molecular weight of 434.95 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloro-4-methoxyphenyl)ethylimino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one is sourced from PubChem (CID 91588378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).