2-[1-[2-(2-methylsulfanylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid

C14H18N2O3S — CID 64618693

IUPAC2-[1-[2-(2-methylsulfanylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
SMILESCSc1ccccc1NC(=O)CN1CC(CC(=O)O)C1
InChIInChI=1S/C14H18N2O3S/c1-20-12-5-3-2-4-11(12)15-13(17)9-16-7-10(8-16)6-14(18)19/h2-5,10H,6-9H2,1H3,(H,15,17)(H,18,19)
InChIKeyZAALBIGRQVAKHA-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.75
Rot. Bonds6

About 2-[1-[2-(2-methylsulfanylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid

2-[1-[2-(2-methylsulfanylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid (PubChem CID 64618693) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[1-[2-(2-methylsulfanylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(2-methylsulfanylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
PubChem CID64618693
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-[1-[2-(2-methylsulfanylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
SMILESCSc1ccccc1NC(=O)CN1CC(CC(=O)O)C1
InChIInChI=1S/C14H18N2O3S/c1-20-12-5-3-2-4-11(12)15-13(17)9-16-7-10(8-16)6-14(18)19/h2-5,10H,6-9H2,1H3,(H,15,17)(H,18,19)
InChIKeyZAALBIGRQVAKHA-UHFFFAOYSA-N
XLogP1.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-(2-methylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64618917
2-[1-[2-(2-methoxyanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64617921
2-(3-formylpiperidin-1-yl)-N-(2-methylsulfanylphenyl)acetamide
CID 62660823
2-[1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64617120
2-(4-amino-3-ethylpiperidin-1-yl)-N-(2-methylsulfanylphenyl)acetamide
CID 81452018
2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 18086210
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 98304120
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(2-phenylsulfanylphenyl)acetamide
CID 2096773
2-[1-[2-(4-ethylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64616490
3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 111543866
2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 72550463
2-[1-[2-oxo-2-(4-propylanilino)ethyl]azetidin-3-yl]acetic acid
CID 64616096

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-methylsulfanylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(2-methylsulfanylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid (CID 64618693) is 2-[1-[2-(2-methylsulfanylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(2-methylsulfanylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(2-methylsulfanylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid is CSc1ccccc1NC(=O)CN1CC(CC(=O)O)C1.
What is the InChIKey of 2-[1-[2-(2-methylsulfanylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid?
The InChIKey is ZAALBIGRQVAKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-20-12-5-3-2-4-11(12)15-13(17)9-16-7-10(8-16)6-14(18)19/h2-5,10H,6-9H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[1-[2-(2-methylsulfanylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid?
2-[1-[2-(2-methylsulfanylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid has a molecular weight of 294.38 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-methylsulfanylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64618693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).