(2E)-2-[6-methoxy-2-(2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid

C18H15NO4S — CID 175048047

IUPAC(2E)-2-[6-methoxy-2-(2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid
SMILESCOc1ccc2c(c1)/C(=C\C(=O)O)N(c1ccccc1SC)C2=O
InChIInChI=1S/C18H15NO4S/c1-23-11-7-8-12-13(9-11)15(10-17(20)21)19(18(12)22)14-5-3-4-6-16(14)24-2/h3-10H,1-2H3,(H,20,21)/b15-10+
InChIKeyRYXJGESMJMWVQI-XNTDXEJSSA-N
MW341.39 g/mol
LogP3.50
Rot. Bonds4

About (2E)-2-[6-methoxy-2-(2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid

(2E)-2-[6-methoxy-2-(2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid (PubChem CID 175048047) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is (2E)-2-[6-methoxy-2-(2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[6-methoxy-2-(2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid
PubChem CID175048047
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Name(2E)-2-[6-methoxy-2-(2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid
SMILESCOc1ccc2c(c1)/C(=C\C(=O)O)N(c1ccccc1SC)C2=O
InChIInChI=1S/C18H15NO4S/c1-23-11-7-8-12-13(9-11)15(10-17(20)21)19(18(12)22)14-5-3-4-6-16(14)24-2/h3-10H,1-2H3,(H,20,21)/b15-10+
InChIKeyRYXJGESMJMWVQI-XNTDXEJSSA-N
XLogP3.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chloro-2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid
CID 175047556
(3E)-3-benzylidene-5-methoxy-2-quinolin-8-ylisoindol-1-one
CID 122382793
1-(2-methylsulfanylphenyl)pyrrole-2,5-dione
CID 708768
(2Z)-2-(2-fluoro-7-methoxyfluoren-9-ylidene)acetic acid
CID 82578784
N-[2-(1,3-dioxoisoindol-2-yl)-4-methoxyphenyl]acetamide
CID 10335547
S-[4-[2-(2-methylsulfanylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbothioate
CID 87414753
N-[2-(1,3-dioxoisoindol-2-yl)-5-methoxyphenyl]-2-methylpropanamide
CID 168516679
2-(1,3-dioxoisoindol-2-yl)-4-(4-methoxyphenyl)benzoic acid
CID 168518194
(2E)-2-[1-[(3-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetic acid
CID 58101368
2-[2-(4-chlorobenzoyl)-4-methoxyphenyl]isoindole-1,3-dione
CID 168519707
(2Z)-2-(5-fluoro-2-methoxyfluoren-9-ylidene)acetic acid
CID 82578770
(4-methoxyphenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16577462

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[6-methoxy-2-(2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid?
The IUPAC name of (2E)-2-[6-methoxy-2-(2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid (CID 175048047) is (2E)-2-[6-methoxy-2-(2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid.
What is the SMILES notation for (2E)-2-[6-methoxy-2-(2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid?
The canonical SMILES for (2E)-2-[6-methoxy-2-(2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid is COc1ccc2c(c1)/C(=C\C(=O)O)N(c1ccccc1SC)C2=O.
What is the InChIKey of (2E)-2-[6-methoxy-2-(2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid?
The InChIKey is RYXJGESMJMWVQI-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H15NO4S/c1-23-11-7-8-12-13(9-11)15(10-17(20)21)19(18(12)22)14-5-3-4-6-16(14)24-2/h3-10H,1-2H3,(H,20,21)/b15-10+.
What are the key properties of (2E)-2-[6-methoxy-2-(2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid?
(2E)-2-[6-methoxy-2-(2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid has a molecular weight of 341.39 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[6-methoxy-2-(2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid is sourced from PubChem (CID 175048047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).