3-[3-[[5-(3,5-dichlorophenyl)-5-methyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]amino]phenyl]propanal

C19H16Cl2N2O3S — CID 143812316

IUPAC3-[3-[[5-(3,5-dichlorophenyl)-5-methyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]amino]phenyl]propanal
SMILESCC1(c2cc(Cl)cc(Cl)c2)OC(=S)N(Nc2cccc(CCC=O)c2)C1=O
InChIInChI=1S/C19H16Cl2N2O3S/c1-19(13-9-14(20)11-15(21)10-13)17(25)23(18(27)26-19)22-16-6-2-4-12(8-16)5-3-7-24/h2,4,6-11,22H,3,5H2,1H3
InChIKeySSEDUMKHPMRIRP-UHFFFAOYSA-N
MW423.32 g/mol
LogP4.51
Rot. Bonds6

About 3-[3-[[5-(3,5-dichlorophenyl)-5-methyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]amino]phenyl]propanal

3-[3-[[5-(3,5-dichlorophenyl)-5-methyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]amino]phenyl]propanal (PubChem CID 143812316) has the molecular formula C19H16Cl2N2O3S and a molecular weight of 423.32 g/mol. Its IUPAC name is 3-[3-[[5-(3,5-dichlorophenyl)-5-methyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]amino]phenyl]propanal.

Molecular Properties

Compound Name3-[3-[[5-(3,5-dichlorophenyl)-5-methyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]amino]phenyl]propanal
PubChem CID143812316
Molecular FormulaC19H16Cl2N2O3S
Molecular Weight423.32 g/mol
Exact Mass422.03
IUPAC Name3-[3-[[5-(3,5-dichlorophenyl)-5-methyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]amino]phenyl]propanal
SMILESCC1(c2cc(Cl)cc(Cl)c2)OC(=S)N(Nc2cccc(CCC=O)c2)C1=O
InChIInChI=1S/C19H16Cl2N2O3S/c1-19(13-9-14(20)11-15(21)10-13)17(25)23(18(27)26-19)22-16-6-2-4-12(8-16)5-3-7-24/h2,4,6-11,22H,3,5H2,1H3
InChIKeySSEDUMKHPMRIRP-UHFFFAOYSA-N
XLogP4.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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2,2-dimethyl-5-[[3-(methylaminomethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
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CID 174310499
3-(4-chlorophenyl)propanal;ethane
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CID 118017131
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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(3,5-dichlorophenyl)-5-methyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]amino]phenyl]propanal?
The IUPAC name of 3-[3-[[5-(3,5-dichlorophenyl)-5-methyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]amino]phenyl]propanal (CID 143812316) is 3-[3-[[5-(3,5-dichlorophenyl)-5-methyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]amino]phenyl]propanal.
What is the SMILES notation for 3-[3-[[5-(3,5-dichlorophenyl)-5-methyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]amino]phenyl]propanal?
The canonical SMILES for 3-[3-[[5-(3,5-dichlorophenyl)-5-methyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]amino]phenyl]propanal is CC1(c2cc(Cl)cc(Cl)c2)OC(=S)N(Nc2cccc(CCC=O)c2)C1=O.
What is the InChIKey of 3-[3-[[5-(3,5-dichlorophenyl)-5-methyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]amino]phenyl]propanal?
The InChIKey is SSEDUMKHPMRIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3S/c1-19(13-9-14(20)11-15(21)10-13)17(25)23(18(27)26-19)22-16-6-2-4-12(8-16)5-3-7-24/h2,4,6-11,22H,3,5H2,1H3.
What are the key properties of 3-[3-[[5-(3,5-dichlorophenyl)-5-methyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]amino]phenyl]propanal?
3-[3-[[5-(3,5-dichlorophenyl)-5-methyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]amino]phenyl]propanal has a molecular weight of 423.32 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(3,5-dichlorophenyl)-5-methyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]amino]phenyl]propanal is sourced from PubChem (CID 143812316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).