2-tert-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one

C23H27N3O4S — CID 11503113

IUPAC2-tert-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
SMILESCC(C)(C)N1C(=O)C(Nc2ccc(N3CCOCC3)cc2)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C23H27N3O4S/c1-23(2,3)26-22(27)20(21(31(26,28)29)17-7-5-4-6-8-17)24-18-9-11-19(12-10-18)25-13-15-30-16-14-25/h4-12,24H,13-16H2,1-3H3
InChIKeyJKVOAALDIFXCAN-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.27
Rot. Bonds4

About 2-tert-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one

2-tert-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one (PubChem CID 11503113) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-tert-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
PubChem CID11503113
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name2-tert-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
SMILESCC(C)(C)N1C(=O)C(Nc2ccc(N3CCOCC3)cc2)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C23H27N3O4S/c1-23(2,3)26-22(27)20(21(31(26,28)29)17-7-5-4-6-8-17)24-18-9-11-19(12-10-18)25-13-15-30-16-14-25/h4-12,24H,13-16H2,1-3H3
InChIKeyJKVOAALDIFXCAN-UHFFFAOYSA-N
XLogP3.27
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The IUPAC name of 2-tert-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one (CID 11503113) is 2-tert-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The canonical SMILES for 2-tert-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one is CC(C)(C)N1C(=O)C(Nc2ccc(N3CCOCC3)cc2)=C(c2ccccc2)S1(=O)=O.
What is the InChIKey of 2-tert-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The InChIKey is JKVOAALDIFXCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-23(2,3)26-22(27)20(21(31(26,28)29)17-7-5-4-6-8-17)24-18-9-11-19(12-10-18)25-13-15-30-16-14-25/h4-12,24H,13-16H2,1-3H3.
What are the key properties of 2-tert-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
2-tert-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one has a molecular weight of 441.55 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one is sourced from PubChem (CID 11503113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).