2-[[(2,6-dichlorophenyl)methylideneamino]-(3-sulfanylpropanoyl)amino]acetic acid

C12H12Cl2N2O3S — CID 173394583

IUPAC2-[[(2,6-dichlorophenyl)methylideneamino]-(3-sulfanylpropanoyl)amino]acetic acid
SMILESO=C(O)CN(N=Cc1c(Cl)cccc1Cl)C(=O)CCS
InChIInChI=1S/C12H12Cl2N2O3S/c13-9-2-1-3-10(14)8(9)6-15-16(7-12(18)19)11(17)4-5-20/h1-3,6,20H,4-5,7H2,(H,18,19)
InChIKeyKNDDFSZNNVHAAF-UHFFFAOYSA-N
MW335.21 g/mol
LogP2.56
Rot. Bonds6

About 2-[[(2,6-dichlorophenyl)methylideneamino]-(3-sulfanylpropanoyl)amino]acetic acid

2-[[(2,6-dichlorophenyl)methylideneamino]-(3-sulfanylpropanoyl)amino]acetic acid (PubChem CID 173394583) has the molecular formula C12H12Cl2N2O3S and a molecular weight of 335.21 g/mol. Its IUPAC name is 2-[[(2,6-dichlorophenyl)methylideneamino]-(3-sulfanylpropanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(2,6-dichlorophenyl)methylideneamino]-(3-sulfanylpropanoyl)amino]acetic acid
PubChem CID173394583
Molecular FormulaC12H12Cl2N2O3S
Molecular Weight335.21 g/mol
Exact Mass333.99
IUPAC Name2-[[(2,6-dichlorophenyl)methylideneamino]-(3-sulfanylpropanoyl)amino]acetic acid
SMILESO=C(O)CN(N=Cc1c(Cl)cccc1Cl)C(=O)CCS
InChIInChI=1S/C12H12Cl2N2O3S/c13-9-2-1-3-10(14)8(9)6-15-16(7-12(18)19)11(17)4-5-20/h1-3,6,20H,4-5,7H2,(H,18,19)
InChIKeyKNDDFSZNNVHAAF-UHFFFAOYSA-N
XLogP2.56
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2,6-dichlorophenyl)methylideneamino]-(3-sulfanylpropanoyl)amino]acetic acid?
The IUPAC name of 2-[[(2,6-dichlorophenyl)methylideneamino]-(3-sulfanylpropanoyl)amino]acetic acid (CID 173394583) is 2-[[(2,6-dichlorophenyl)methylideneamino]-(3-sulfanylpropanoyl)amino]acetic acid.
What is the SMILES notation for 2-[[(2,6-dichlorophenyl)methylideneamino]-(3-sulfanylpropanoyl)amino]acetic acid?
The canonical SMILES for 2-[[(2,6-dichlorophenyl)methylideneamino]-(3-sulfanylpropanoyl)amino]acetic acid is O=C(O)CN(N=Cc1c(Cl)cccc1Cl)C(=O)CCS.
What is the InChIKey of 2-[[(2,6-dichlorophenyl)methylideneamino]-(3-sulfanylpropanoyl)amino]acetic acid?
The InChIKey is KNDDFSZNNVHAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O3S/c13-9-2-1-3-10(14)8(9)6-15-16(7-12(18)19)11(17)4-5-20/h1-3,6,20H,4-5,7H2,(H,18,19).
What are the key properties of 2-[[(2,6-dichlorophenyl)methylideneamino]-(3-sulfanylpropanoyl)amino]acetic acid?
2-[[(2,6-dichlorophenyl)methylideneamino]-(3-sulfanylpropanoyl)amino]acetic acid has a molecular weight of 335.21 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,6-dichlorophenyl)methylideneamino]-(3-sulfanylpropanoyl)amino]acetic acid is sourced from PubChem (CID 173394583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).