6-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione

C24H21ClN2O4S — CID 134118251

IUPAC6-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione
SMILESCOc1ccc(C2OC(c3ccc(Cl)cc3)=NC(=S)N2c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C24H21ClN2O4S/c1-28-18-10-6-16(7-11-18)23-27(20-14-19(29-2)12-13-21(20)30-3)24(32)26-22(31-23)15-4-8-17(25)9-5-15/h4-14,23H,1-3H3
InChIKeyBDLSAPBFMVVQKC-UHFFFAOYSA-N
MW468.96 g/mol
LogP5.63
Rot. Bonds6

About 6-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione

6-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione (PubChem CID 134118251) has the molecular formula C24H21ClN2O4S and a molecular weight of 468.96 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione
PubChem CID134118251
Molecular FormulaC24H21ClN2O4S
Molecular Weight468.96 g/mol
Exact Mass468.09
IUPAC Name6-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione
SMILESCOc1ccc(C2OC(c3ccc(Cl)cc3)=NC(=S)N2c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C24H21ClN2O4S/c1-28-18-10-6-16(7-11-18)23-27(20-14-19(29-2)12-13-21(20)30-3)24(32)26-22(31-23)15-4-8-17(25)9-5-15/h4-14,23H,1-3H3
InChIKeyBDLSAPBFMVVQKC-UHFFFAOYSA-N
XLogP5.63
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.96
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione
CID 134915147
6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-(1,2,4-triazol-4-yl)-2H-1,3,5-oxadiazine-4-thione
CID 46236421
1-[(2R)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]propan-1-one
CID 957372
4-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 949684
1-chloro-4-(4-methoxyphenyl)benzene
CID 612791
[2-[(2R)-3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-chlorophenyl] acetate
CID 95053147
(5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837341
(5S,10bR)-5-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7167365
(2S,3S)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)oxirane
CID 101333877
2-(4-chlorophenyl)-6-methoxynaphthalene
CID 45156517
(5S,10bS)-9-chloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124718305
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 3142879

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione?
The IUPAC name of 6-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione (CID 134118251) is 6-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione.
What is the SMILES notation for 6-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione?
The canonical SMILES for 6-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione is COc1ccc(C2OC(c3ccc(Cl)cc3)=NC(=S)N2c2cc(OC)ccc2OC)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione?
The InChIKey is BDLSAPBFMVVQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4S/c1-28-18-10-6-16(7-11-18)23-27(20-14-19(29-2)12-13-21(20)30-3)24(32)26-22(31-23)15-4-8-17(25)9-5-15/h4-14,23H,1-3H3.
What are the key properties of 6-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione?
6-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione has a molecular weight of 468.96 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione is sourced from PubChem (CID 134118251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).