3-[(4-aminophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-one

C18H18N2OS — CID 92936579

IUPAC3-[(4-aminophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-one
SMILESCc1ccc(-c2c(C)sc(=O)n2Cc2ccc(N)cc2)cc1
InChIInChI=1S/C18H18N2OS/c1-12-3-7-15(8-4-12)17-13(2)22-18(21)20(17)11-14-5-9-16(19)10-6-14/h3-10H,11,19H2,1-2H3
InChIKeyMLYUKICLZDEGEK-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.82
Rot. Bonds3

About 3-[(4-aminophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-one

3-[(4-aminophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-one (PubChem CID 92936579) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[(4-aminophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-one
PubChem CID92936579
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name3-[(4-aminophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-one
SMILESCc1ccc(-c2c(C)sc(=O)n2Cc2ccc(N)cc2)cc1
InChIInChI=1S/C18H18N2OS/c1-12-3-7-15(8-4-12)17-13(2)22-18(21)20(17)11-14-5-9-16(19)10-6-14/h3-10H,11,19H2,1-2H3
InChIKeyMLYUKICLZDEGEK-UHFFFAOYSA-N
XLogP3.82
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-one?
The IUPAC name of 3-[(4-aminophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-one (CID 92936579) is 3-[(4-aminophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-one.
What is the SMILES notation for 3-[(4-aminophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-one?
The canonical SMILES for 3-[(4-aminophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-one is Cc1ccc(-c2c(C)sc(=O)n2Cc2ccc(N)cc2)cc1.
What is the InChIKey of 3-[(4-aminophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-one?
The InChIKey is MLYUKICLZDEGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-12-3-7-15(8-4-12)17-13(2)22-18(21)20(17)11-14-5-9-16(19)10-6-14/h3-10H,11,19H2,1-2H3.
What are the key properties of 3-[(4-aminophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-one?
3-[(4-aminophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-one has a molecular weight of 310.42 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-one is sourced from PubChem (CID 92936579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).