2-imino-3-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-phenyl-1,3-thiazolidin-4-one

C20H17N3OS2 — CID 4883642

IUPAC2-imino-3-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-phenyl-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SC(c2ccccc2)C(=O)N1c1ncc(Cc2ccc(C)cc2)s1
InChIInChI=1S/C20H17N3OS2/c1-13-7-9-14(10-8-13)11-16-12-22-20(25-16)23-18(24)17(26-19(23)21)15-5-3-2-4-6-15/h2-10,12,17,21H,11H2,1H3/b21-19-
InChIKeyKBJMZLCYLXHEOK-VZCXRCSSSA-N
MW379.51 g/mol
LogP4.80
Rot. Bonds4

About 2-imino-3-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-phenyl-1,3-thiazolidin-4-one

2-imino-3-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-phenyl-1,3-thiazolidin-4-one (PubChem CID 4883642) has the molecular formula C20H17N3OS2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-imino-3-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-imino-3-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-phenyl-1,3-thiazolidin-4-one
PubChem CID4883642
Molecular FormulaC20H17N3OS2
Molecular Weight379.51 g/mol
Exact Mass379.08
IUPAC Name2-imino-3-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-phenyl-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SC(c2ccccc2)C(=O)N1c1ncc(Cc2ccc(C)cc2)s1
InChIInChI=1S/C20H17N3OS2/c1-13-7-9-14(10-8-13)11-16-12-22-20(25-16)23-18(24)17(26-19(23)21)15-5-3-2-4-6-15/h2-10,12,17,21H,11H2,1H3/b21-19-
InChIKeyKBJMZLCYLXHEOK-VZCXRCSSSA-N
XLogP4.80
TPSA57.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-imino-3-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of 2-imino-3-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-phenyl-1,3-thiazolidin-4-one (CID 4883642) is 2-imino-3-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-imino-3-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-imino-3-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-phenyl-1,3-thiazolidin-4-one is [H]/N=C1\SC(c2ccccc2)C(=O)N1c1ncc(Cc2ccc(C)cc2)s1.
What is the InChIKey of 2-imino-3-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-phenyl-1,3-thiazolidin-4-one?
The InChIKey is KBJMZLCYLXHEOK-VZCXRCSSSA-N. The full InChI is InChI=1S/C20H17N3OS2/c1-13-7-9-14(10-8-13)11-16-12-22-20(25-16)23-18(24)17(26-19(23)21)15-5-3-2-4-6-15/h2-10,12,17,21H,11H2,1H3/b21-19-.
What are the key properties of 2-imino-3-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-phenyl-1,3-thiazolidin-4-one?
2-imino-3-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-phenyl-1,3-thiazolidin-4-one has a molecular weight of 379.51 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-3-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 4883642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).