(E)-3-[5-chloro-3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid

C15H14Cl2N2O2S — CID 22058667

IUPAC(E)-3-[5-chloro-3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid
SMILESCSc1ccc(Cn2c(C)nc(Cl)c2/C=C/C(=O)O)c(Cl)c1
InChIInChI=1S/C15H14Cl2N2O2S/c1-9-18-15(17)13(5-6-14(20)21)19(9)8-10-3-4-11(22-2)7-12(10)16/h3-7H,8H2,1-2H3,(H,20,21)/b6-5+
InChIKeyYXZYHUPGLXYSED-AATRIKPKSA-N
MW357.26 g/mol
LogP4.37
Rot. Bonds5

About (E)-3-[5-chloro-3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid

(E)-3-[5-chloro-3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid (PubChem CID 22058667) has the molecular formula C15H14Cl2N2O2S and a molecular weight of 357.26 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid
PubChem CID22058667
Molecular FormulaC15H14Cl2N2O2S
Molecular Weight357.26 g/mol
Exact Mass356.02
IUPAC Name(E)-3-[5-chloro-3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid
SMILESCSc1ccc(Cn2c(C)nc(Cl)c2/C=C/C(=O)O)c(Cl)c1
InChIInChI=1S/C15H14Cl2N2O2S/c1-9-18-15(17)13(5-6-14(20)21)19(9)8-10-3-4-11(22-2)7-12(10)16/h3-7H,8H2,1-2H3,(H,20,21)/b6-5+
InChIKeyYXZYHUPGLXYSED-AATRIKPKSA-N
XLogP4.37
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 54.37
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid (CID 22058667) is (E)-3-[5-chloro-3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid is CSc1ccc(Cn2c(C)nc(Cl)c2/C=C/C(=O)O)c(Cl)c1.
What is the InChIKey of (E)-3-[5-chloro-3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid?
The InChIKey is YXZYHUPGLXYSED-AATRIKPKSA-N. The full InChI is InChI=1S/C15H14Cl2N2O2S/c1-9-18-15(17)13(5-6-14(20)21)19(9)8-10-3-4-11(22-2)7-12(10)16/h3-7H,8H2,1-2H3,(H,20,21)/b6-5+.
What are the key properties of (E)-3-[5-chloro-3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid?
(E)-3-[5-chloro-3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid has a molecular weight of 357.26 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 22058667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).