(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(difluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole

C21H21Cl2F2NO3S — CID 15259399

IUPAC(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(difluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole
SMILESCO[C@]1(C(F)F)ON=C(c2c(C)c(Cl)c(C)c(Cl)c2C)[C@@H]1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H21Cl2F2NO3S/c1-10-6-8-14(9-7-10)30(27)19-18(26-29-21(19,28-5)20(24)25)15-11(2)16(22)13(4)17(23)12(15)3/h6-9,19-20H,1-5H3/t19-,21-,30-/m0/s1
InChIKeyGUWHQQFWYSQRAA-WLPMYCRGSA-N
MW476.37 g/mol
LogP5.75
Rot. Bonds5

About (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(difluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole

(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(difluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole (PubChem CID 15259399) has the molecular formula C21H21Cl2F2NO3S and a molecular weight of 476.37 g/mol. Its IUPAC name is (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(difluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole.

Molecular Properties

Compound Name(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(difluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole
PubChem CID15259399
Molecular FormulaC21H21Cl2F2NO3S
Molecular Weight476.37 g/mol
Exact Mass475.06
IUPAC Name(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(difluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole
SMILESCO[C@]1(C(F)F)ON=C(c2c(C)c(Cl)c(C)c(Cl)c2C)[C@@H]1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H21Cl2F2NO3S/c1-10-6-8-14(9-7-10)30(27)19-18(26-29-21(19,28-5)20(24)25)15-11(2)16(22)13(4)17(23)12(15)3/h6-9,19-20H,1-5H3/t19-,21-,30-/m0/s1
InChIKeyGUWHQQFWYSQRAA-WLPMYCRGSA-N
XLogP5.75
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.37
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(difluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5R)-3-(2,6-dichlorophenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole
CID 11811772
(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
CID 15259400
(4S,5R)-3-(2,6-dichlorophenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
CID 15259401
(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole
CID 15643601
(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
CID 59652422
(4S,5R)-3-(2,6-dichlorophenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
CID 59652459
(4S,5R)-3-(2,6-dichlorophenyl)-5-(difluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole
CID 117788042
(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
CID 143608155
[(5R)-3-(2,6-dichlorophenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazol-4-yl]-hydroxy-(4-methylphenyl)sulfanium
CID 143608206
[(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazol-4-yl]-hydroxy-(4-methylphenyl)sulfanium
CID 143608240
3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole
CID 10789305
methyl 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole-4-carboxylate
CID 11799546

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(difluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole?
The IUPAC name of (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(difluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole (CID 15259399) is (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(difluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole.
What is the SMILES notation for (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(difluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole?
The canonical SMILES for (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(difluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole is CO[C@]1(C(F)F)ON=C(c2c(C)c(Cl)c(C)c(Cl)c2C)[C@@H]1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(difluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole?
The InChIKey is GUWHQQFWYSQRAA-WLPMYCRGSA-N. The full InChI is InChI=1S/C21H21Cl2F2NO3S/c1-10-6-8-14(9-7-10)30(27)19-18(26-29-21(19,28-5)20(24)25)15-11(2)16(22)13(4)17(23)12(15)3/h6-9,19-20H,1-5H3/t19-,21-,30-/m0/s1.
What are the key properties of (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(difluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole?
(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(difluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole has a molecular weight of 476.37 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(difluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole is sourced from PubChem (CID 15259399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).