2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]acetic acid

C20H17ClN2O6S — CID 134107923

IUPAC2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]acetic acid
SMILESCSc1cccc(N2C(=O)[C@H](CC(=O)O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)c1
InChIInChI=1S/C20H17ClN2O6S/c1-30-13-4-2-3-12(6-13)23-19(26)15(8-18(24)25)22(20(23)27)9-11-5-16-17(7-14(11)21)29-10-28-16/h2-7,15H,8-10H2,1H3,(H,24,25)/t15-/m0/s1
InChIKeySGMHOVYEWQXALE-HNNXBMFYSA-N
MW448.88 g/mol
LogP3.60
Rot. Bonds6

About 2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]acetic acid

2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]acetic acid (PubChem CID 134107923) has the molecular formula C20H17ClN2O6S and a molecular weight of 448.88 g/mol. Its IUPAC name is 2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]acetic acid
PubChem CID134107923
Molecular FormulaC20H17ClN2O6S
Molecular Weight448.88 g/mol
Exact Mass448.05
IUPAC Name2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]acetic acid
SMILESCSc1cccc(N2C(=O)[C@H](CC(=O)O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)c1
InChIInChI=1S/C20H17ClN2O6S/c1-30-13-4-2-3-12(6-13)23-19(26)15(8-18(24)25)22(20(23)27)9-11-5-16-17(7-14(11)21)29-10-28-16/h2-7,15H,8-10H2,1H3,(H,24,25)/t15-/m0/s1
InChIKeySGMHOVYEWQXALE-HNNXBMFYSA-N
XLogP3.60
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]acetic acid (CID 134107923) is 2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]acetic acid is CSc1cccc(N2C(=O)[C@H](CC(=O)O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)c1.
What is the InChIKey of 2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]acetic acid?
The InChIKey is SGMHOVYEWQXALE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H17ClN2O6S/c1-30-13-4-2-3-12(6-13)23-19(26)15(8-18(24)25)22(20(23)27)9-11-5-16-17(7-14(11)21)29-10-28-16/h2-7,15H,8-10H2,1H3,(H,24,25)/t15-/m0/s1.
What are the key properties of 2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]acetic acid?
2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]acetic acid has a molecular weight of 448.88 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]acetic acid is sourced from PubChem (CID 134107923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).