2-[2-(4-chlorophenyl)-6-methyl-4-(methylideneamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C21H24ClNO3S — CID 123196374

IUPAC2-[2-(4-chlorophenyl)-6-methyl-4-(methylideneamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESC=Nc1cc(C)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c1SC
InChIInChI=1S/C21H24ClNO3S/c1-12-11-15(23-5)19(27-6)17(13-7-9-14(22)10-8-13)16(12)18(20(24)25)26-21(2,3)4/h7-11,18H,5H2,1-4,6H3,(H,24,25)
InChIKeyJJZAHGSAUKKCFW-UHFFFAOYSA-N
MW405.95 g/mol
LogP6.31
Rot. Bonds6

About 2-[2-(4-chlorophenyl)-6-methyl-4-(methylideneamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-(4-chlorophenyl)-6-methyl-4-(methylideneamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123196374) has the molecular formula C21H24ClNO3S and a molecular weight of 405.95 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-6-methyl-4-(methylideneamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-6-methyl-4-(methylideneamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID123196374
Molecular FormulaC21H24ClNO3S
Molecular Weight405.95 g/mol
Exact Mass405.12
IUPAC Name2-[2-(4-chlorophenyl)-6-methyl-4-(methylideneamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESC=Nc1cc(C)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c1SC
InChIInChI=1S/C21H24ClNO3S/c1-12-11-15(23-5)19(27-6)17(13-7-9-14(22)10-8-13)16(12)18(20(24)25)26-21(2,3)4/h7-11,18H,5H2,1-4,6H3,(H,24,25)
InChIKeyJJZAHGSAUKKCFW-UHFFFAOYSA-N
XLogP6.31
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.95
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-6-methyl-4-(methylideneamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)-6-methyl-4-(methylideneamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123196374) is 2-[2-(4-chlorophenyl)-6-methyl-4-(methylideneamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-6-methyl-4-(methylideneamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)-6-methyl-4-(methylideneamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is C=Nc1cc(C)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c1SC.
What is the InChIKey of 2-[2-(4-chlorophenyl)-6-methyl-4-(methylideneamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is JJZAHGSAUKKCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3S/c1-12-11-15(23-5)19(27-6)17(13-7-9-14(22)10-8-13)16(12)18(20(24)25)26-21(2,3)4/h7-11,18H,5H2,1-4,6H3,(H,24,25).
What are the key properties of 2-[2-(4-chlorophenyl)-6-methyl-4-(methylideneamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2-(4-chlorophenyl)-6-methyl-4-(methylideneamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 405.95 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-6-methyl-4-(methylideneamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123196374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).