2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-(2-phenylphenyl)sulfanylethylamino]-1,2-thiazol-3-one

C27H28N2O3S2 — CID 68686689

IUPAC2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-(2-phenylphenyl)sulfanylethylamino]-1,2-thiazol-3-one
SMILESCC(C)(C)N1C(=O)C(NCCSc2ccccc2-c2ccccc2)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C27H28N2O3S2/c1-27(2,3)29-26(30)24(25(34(29,31)32)21-14-8-5-9-15-21)28-18-19-33-23-17-11-10-16-22(23)20-12-6-4-7-13-20/h4-17,28H,18-19H2,1-3H3
InChIKeyNQTSMPUKQRINSG-UHFFFAOYSA-N
MW492.67 g/mol
LogP5.37
Rot. Bonds7

About 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-(2-phenylphenyl)sulfanylethylamino]-1,2-thiazol-3-one

2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-(2-phenylphenyl)sulfanylethylamino]-1,2-thiazol-3-one (PubChem CID 68686689) has the molecular formula C27H28N2O3S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-(2-phenylphenyl)sulfanylethylamino]-1,2-thiazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-(2-phenylphenyl)sulfanylethylamino]-1,2-thiazol-3-one
PubChem CID68686689
Molecular FormulaC27H28N2O3S2
Molecular Weight492.67 g/mol
Exact Mass492.15
IUPAC Name2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-(2-phenylphenyl)sulfanylethylamino]-1,2-thiazol-3-one
SMILESCC(C)(C)N1C(=O)C(NCCSc2ccccc2-c2ccccc2)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C27H28N2O3S2/c1-27(2,3)29-26(30)24(25(34(29,31)32)21-14-8-5-9-15-21)28-18-19-33-23-17-11-10-16-22(23)20-12-6-4-7-13-20/h4-17,28H,18-19H2,1-3H3
InChIKeyNQTSMPUKQRINSG-UHFFFAOYSA-N
XLogP5.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.67
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-(2-phenylphenyl)sulfanylethylamino]-1,2-thiazol-3-one?
The IUPAC name of 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-(2-phenylphenyl)sulfanylethylamino]-1,2-thiazol-3-one (CID 68686689) is 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-(2-phenylphenyl)sulfanylethylamino]-1,2-thiazol-3-one.
What is the SMILES notation for 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-(2-phenylphenyl)sulfanylethylamino]-1,2-thiazol-3-one?
The canonical SMILES for 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-(2-phenylphenyl)sulfanylethylamino]-1,2-thiazol-3-one is CC(C)(C)N1C(=O)C(NCCSc2ccccc2-c2ccccc2)=C(c2ccccc2)S1(=O)=O.
What is the InChIKey of 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-(2-phenylphenyl)sulfanylethylamino]-1,2-thiazol-3-one?
The InChIKey is NQTSMPUKQRINSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S2/c1-27(2,3)29-26(30)24(25(34(29,31)32)21-14-8-5-9-15-21)28-18-19-33-23-17-11-10-16-22(23)20-12-6-4-7-13-20/h4-17,28H,18-19H2,1-3H3.
What are the key properties of 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-(2-phenylphenyl)sulfanylethylamino]-1,2-thiazol-3-one?
2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-(2-phenylphenyl)sulfanylethylamino]-1,2-thiazol-3-one has a molecular weight of 492.67 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-(2-phenylphenyl)sulfanylethylamino]-1,2-thiazol-3-one is sourced from PubChem (CID 68686689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).