[5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-aminopropanoate

C20H18Cl2N4O4S — CID 167496611

IUPAC[5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-aminopropanoate
SMILESCC(N)C(=O)OCn1c(=O)n(Cc2ccc(Cl)cc2)s/c1=N\C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H18Cl2N4O4S/c1-12(23)18(28)30-11-25-19(24-17(27)14-4-8-16(22)9-5-14)31-26(20(25)29)10-13-2-6-15(21)7-3-13/h2-9,12H,10-11,23H2,1H3/b24-19-
InChIKeyUNWMTFHGPFRSDY-CLCOLTQESA-N
MW481.36 g/mol
LogP2.66
Rot. Bonds6

About [5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-aminopropanoate

[5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-aminopropanoate (PubChem CID 167496611) has the molecular formula C20H18Cl2N4O4S and a molecular weight of 481.36 g/mol. Its IUPAC name is [5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-aminopropanoate.

Molecular Properties

Compound Name[5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-aminopropanoate
PubChem CID167496611
Molecular FormulaC20H18Cl2N4O4S
Molecular Weight481.36 g/mol
Exact Mass480.04
IUPAC Name[5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-aminopropanoate
SMILESCC(N)C(=O)OCn1c(=O)n(Cc2ccc(Cl)cc2)s/c1=N\C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H18Cl2N4O4S/c1-12(23)18(28)30-11-25-19(24-17(27)14-4-8-16(22)9-5-14)31-26(20(25)29)10-13-2-6-15(21)7-3-13/h2-9,12H,10-11,23H2,1H3/b24-19-
InChIKeyUNWMTFHGPFRSDY-CLCOLTQESA-N
XLogP2.66
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-aminopropanoate?
The IUPAC name of [5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-aminopropanoate (CID 167496611) is [5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-aminopropanoate.
What is the SMILES notation for [5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-aminopropanoate?
The canonical SMILES for [5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-aminopropanoate is CC(N)C(=O)OCn1c(=O)n(Cc2ccc(Cl)cc2)s/c1=N\C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-aminopropanoate?
The InChIKey is UNWMTFHGPFRSDY-CLCOLTQESA-N. The full InChI is InChI=1S/C20H18Cl2N4O4S/c1-12(23)18(28)30-11-25-19(24-17(27)14-4-8-16(22)9-5-14)31-26(20(25)29)10-13-2-6-15(21)7-3-13/h2-9,12H,10-11,23H2,1H3/b24-19-.
What are the key properties of [5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-aminopropanoate?
[5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-aminopropanoate has a molecular weight of 481.36 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-aminopropanoate is sourced from PubChem (CID 167496611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).