2-[2-(4-chloro-2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid

C17H12ClNO3S — CID 175047556

IUPAC2-[2-(4-chloro-2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid
SMILESCSc1cc(Cl)ccc1N1C(=O)c2ccccc2C1=CC(=O)O
InChIInChI=1S/C17H12ClNO3S/c1-23-15-8-10(18)6-7-13(15)19-14(9-16(20)21)11-4-2-3-5-12(11)17(19)22/h2-9H,1H3,(H,20,21)
InChIKeyUVADXPRGALARGP-UHFFFAOYSA-N
MW345.81 g/mol
LogP4.15
Rot. Bonds3

About 2-[2-(4-chloro-2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid

2-[2-(4-chloro-2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid (PubChem CID 175047556) has the molecular formula C17H12ClNO3S and a molecular weight of 345.81 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chloro-2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid
PubChem CID175047556
Molecular FormulaC17H12ClNO3S
Molecular Weight345.81 g/mol
Exact Mass345.02
IUPAC Name2-[2-(4-chloro-2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid
SMILESCSc1cc(Cl)ccc1N1C(=O)c2ccccc2C1=CC(=O)O
InChIInChI=1S/C17H12ClNO3S/c1-23-15-8-10(18)6-7-13(15)19-14(9-16(20)21)11-4-2-3-5-12(11)17(19)22/h2-9H,1H3,(H,20,21)
InChIKeyUVADXPRGALARGP-UHFFFAOYSA-N
XLogP4.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid?
The IUPAC name of 2-[2-(4-chloro-2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid (CID 175047556) is 2-[2-(4-chloro-2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid.
What is the SMILES notation for 2-[2-(4-chloro-2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid?
The canonical SMILES for 2-[2-(4-chloro-2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid is CSc1cc(Cl)ccc1N1C(=O)c2ccccc2C1=CC(=O)O.
What is the InChIKey of 2-[2-(4-chloro-2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid?
The InChIKey is UVADXPRGALARGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3S/c1-23-15-8-10(18)6-7-13(15)19-14(9-16(20)21)11-4-2-3-5-12(11)17(19)22/h2-9H,1H3,(H,20,21).
What are the key properties of 2-[2-(4-chloro-2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid?
2-[2-(4-chloro-2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid has a molecular weight of 345.81 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid is sourced from PubChem (CID 175047556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).