3-[2-(2,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-sulfanylphenyl)propan-1-one

C19H15Cl2NO2S — CID 142921169

IUPAC3-[2-(2,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-sulfanylphenyl)propan-1-one
SMILESCc1oc(-c2ccc(Cl)cc2Cl)nc1CCC(=O)c1ccc(S)cc1
InChIInChI=1S/C19H15Cl2NO2S/c1-11-17(8-9-18(23)12-2-5-14(25)6-3-12)22-19(24-11)15-7-4-13(20)10-16(15)21/h2-7,10,25H,8-9H2,1H3
InChIKeySVQHVVOFRKEZRR-UHFFFAOYSA-N
MW392.31 g/mol
LogP6.06
Rot. Bonds5

About 3-[2-(2,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-sulfanylphenyl)propan-1-one

3-[2-(2,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-sulfanylphenyl)propan-1-one (PubChem CID 142921169) has the molecular formula C19H15Cl2NO2S and a molecular weight of 392.31 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-sulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-sulfanylphenyl)propan-1-one
PubChem CID142921169
Molecular FormulaC19H15Cl2NO2S
Molecular Weight392.31 g/mol
Exact Mass391.02
IUPAC Name3-[2-(2,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-sulfanylphenyl)propan-1-one
SMILESCc1oc(-c2ccc(Cl)cc2Cl)nc1CCC(=O)c1ccc(S)cc1
InChIInChI=1S/C19H15Cl2NO2S/c1-11-17(8-9-18(23)12-2-5-14(25)6-3-12)22-19(24-11)15-7-4-13(20)10-16(15)21/h2-7,10,25H,8-9H2,1H3
InChIKeySVQHVVOFRKEZRR-UHFFFAOYSA-N
XLogP6.06
TPSA43.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.31
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]acetic acid
CID 12993430
ethyl 2-[2-chloro-4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]phenoxy]acetate
CID 90865655
3-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 123375557
2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]butanoic acid
CID 67417775
2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-3-methylphenoxy]acetic acid
CID 25129242
3-[2-(4-chloro-2-hydroxyphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one
CID 138469655
4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]benzaldehyde
CID 14456655
2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-prop-2-enylphenoxy]ethyl acetate
CID 67419197
[4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenyl] butanoate
CID 123577363
ethyl 2-[4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenoxy]acetate
CID 67419590
1-[3-chloro-4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-3-[2-(4-chloro-2-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propan-1-one
CID 165402218
methyl 2-(2,4-dichlorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate
CID 114371700

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-sulfanylphenyl)propan-1-one?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-sulfanylphenyl)propan-1-one (CID 142921169) is 3-[2-(2,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-sulfanylphenyl)propan-1-one.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-sulfanylphenyl)propan-1-one?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-sulfanylphenyl)propan-1-one is Cc1oc(-c2ccc(Cl)cc2Cl)nc1CCC(=O)c1ccc(S)cc1.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-sulfanylphenyl)propan-1-one?
The InChIKey is SVQHVVOFRKEZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2NO2S/c1-11-17(8-9-18(23)12-2-5-14(25)6-3-12)22-19(24-11)15-7-4-13(20)10-16(15)21/h2-7,10,25H,8-9H2,1H3.
What are the key properties of 3-[2-(2,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-sulfanylphenyl)propan-1-one?
3-[2-(2,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-sulfanylphenyl)propan-1-one has a molecular weight of 392.31 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-sulfanylphenyl)propan-1-one is sourced from PubChem (CID 142921169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).