5-(3-chloro-4-methylphenyl)imino-4-(2-phenylethyl)-1,2,4-thiadiazolidin-3-one

C17H16ClN3OS — CID 70558322

IUPAC5-(3-chloro-4-methylphenyl)imino-4-(2-phenylethyl)-1,2,4-thiadiazolidin-3-one
SMILESCc1ccc(/N=c2\s[nH]c(=O)n2CCc2ccccc2)cc1Cl
InChIInChI=1S/C17H16ClN3OS/c1-12-7-8-14(11-15(12)18)19-17-21(16(22)20-23-17)10-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,20,22)/b19-17-
InChIKeyBGOCHGFUPKEFGH-ZPHPHTNESA-N
MW345.86 g/mol
LogP3.67
Rot. Bonds4

About 5-(3-chloro-4-methylphenyl)imino-4-(2-phenylethyl)-1,2,4-thiadiazolidin-3-one

5-(3-chloro-4-methylphenyl)imino-4-(2-phenylethyl)-1,2,4-thiadiazolidin-3-one (PubChem CID 70558322) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is 5-(3-chloro-4-methylphenyl)imino-4-(2-phenylethyl)-1,2,4-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-(3-chloro-4-methylphenyl)imino-4-(2-phenylethyl)-1,2,4-thiadiazolidin-3-one
PubChem CID70558322
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name5-(3-chloro-4-methylphenyl)imino-4-(2-phenylethyl)-1,2,4-thiadiazolidin-3-one
SMILESCc1ccc(/N=c2\s[nH]c(=O)n2CCc2ccccc2)cc1Cl
InChIInChI=1S/C17H16ClN3OS/c1-12-7-8-14(11-15(12)18)19-17-21(16(22)20-23-17)10-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,20,22)/b19-17-
InChIKeyBGOCHGFUPKEFGH-ZPHPHTNESA-N
XLogP3.67
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-chloro-4-methylphenyl)imino-4-(2-phenylethyl)-1,2,4-thiadiazolidin-3-one?
The IUPAC name of 5-(3-chloro-4-methylphenyl)imino-4-(2-phenylethyl)-1,2,4-thiadiazolidin-3-one (CID 70558322) is 5-(3-chloro-4-methylphenyl)imino-4-(2-phenylethyl)-1,2,4-thiadiazolidin-3-one.
What is the SMILES notation for 5-(3-chloro-4-methylphenyl)imino-4-(2-phenylethyl)-1,2,4-thiadiazolidin-3-one?
The canonical SMILES for 5-(3-chloro-4-methylphenyl)imino-4-(2-phenylethyl)-1,2,4-thiadiazolidin-3-one is Cc1ccc(/N=c2\s[nH]c(=O)n2CCc2ccccc2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methylphenyl)imino-4-(2-phenylethyl)-1,2,4-thiadiazolidin-3-one?
The InChIKey is BGOCHGFUPKEFGH-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H16ClN3OS/c1-12-7-8-14(11-15(12)18)19-17-21(16(22)20-23-17)10-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,20,22)/b19-17-.
What are the key properties of 5-(3-chloro-4-methylphenyl)imino-4-(2-phenylethyl)-1,2,4-thiadiazolidin-3-one?
5-(3-chloro-4-methylphenyl)imino-4-(2-phenylethyl)-1,2,4-thiadiazolidin-3-one has a molecular weight of 345.86 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methylphenyl)imino-4-(2-phenylethyl)-1,2,4-thiadiazolidin-3-one is sourced from PubChem (CID 70558322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).