2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-3-methylbutanoic acid

C20H17Cl2NO3S — CID 21408669

IUPAC2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(Sc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)o1)C(=O)O
InChIInChI=1S/C20H17Cl2NO3S/c1-11(2)18(19(24)25)27-20-23-16(12-3-7-14(21)8-4-12)17(26-20)13-5-9-15(22)10-6-13/h3-11,18H,1-2H3,(H,24,25)
InChIKeyOXAPXOPMAGSWAV-UHFFFAOYSA-N
MW422.33 g/mol
LogP6.52
Rot. Bonds6

About 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-3-methylbutanoic acid

2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-3-methylbutanoic acid (PubChem CID 21408669) has the molecular formula C20H17Cl2NO3S and a molecular weight of 422.33 g/mol. Its IUPAC name is 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-3-methylbutanoic acid
PubChem CID21408669
Molecular FormulaC20H17Cl2NO3S
Molecular Weight422.33 g/mol
Exact Mass421.03
IUPAC Name2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(Sc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)o1)C(=O)O
InChIInChI=1S/C20H17Cl2NO3S/c1-11(2)18(19(24)25)27-20-23-16(12-3-7-14(21)8-4-12)17(26-20)13-5-9-15(22)10-6-13/h3-11,18H,1-2H3,(H,24,25)
InChIKeyOXAPXOPMAGSWAV-UHFFFAOYSA-N
XLogP6.52
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[4-(4-chlorophenyl)-5-(4-hydroxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 11474322
2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]octanoic acid
CID 21408285
2-[[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 54419218
ethyl 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoate
CID 54359849
2-[[4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 21409096
2-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 21408803
(2R)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 7266243
2-[[4,5-bis(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]sulfanyl]acetic acid
CID 21408561
2-[4-(4-chlorophenyl)-2-methylsulfanyl-1,3-oxazol-5-yl]propanoic acid
CID 18376429
2-[[5-(2-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 54479125
(2R)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2378056
(2S)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2378053

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-3-methylbutanoic acid (CID 21408669) is 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-3-methylbutanoic acid is CC(C)C(Sc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)o1)C(=O)O.
What is the InChIKey of 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-3-methylbutanoic acid?
The InChIKey is OXAPXOPMAGSWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO3S/c1-11(2)18(19(24)25)27-20-23-16(12-3-7-14(21)8-4-12)17(26-20)13-5-9-15(22)10-6-13/h3-11,18H,1-2H3,(H,24,25).
What are the key properties of 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-3-methylbutanoic acid?
2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-3-methylbutanoic acid has a molecular weight of 422.33 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 21408669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).