tert-butyl 5-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-1-benzofuran-2-carboxylate

C26H28N2O6S — CID 11496938

IUPACtert-butyl 5-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-1-benzofuran-2-carboxylate
SMILESCCCCN1C(=O)C(Nc2ccc3oc(C(=O)OC(C)(C)C)cc3c2)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C26H28N2O6S/c1-5-6-14-28-24(29)22(23(35(28,31)32)17-10-8-7-9-11-17)27-19-12-13-20-18(15-19)16-21(33-20)25(30)34-26(2,3)4/h7-13,15-16,27H,5-6,14H2,1-4H3
InChIKeyGBWFSNGMKKMKBZ-UHFFFAOYSA-N
MW496.59 g/mol
LogP5.14
Rot. Bonds7

About tert-butyl 5-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-1-benzofuran-2-carboxylate

tert-butyl 5-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-1-benzofuran-2-carboxylate (PubChem CID 11496938) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is tert-butyl 5-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-1-benzofuran-2-carboxylate
PubChem CID11496938
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Nametert-butyl 5-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-1-benzofuran-2-carboxylate
SMILESCCCCN1C(=O)C(Nc2ccc3oc(C(=O)OC(C)(C)C)cc3c2)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C26H28N2O6S/c1-5-6-14-28-24(29)22(23(35(28,31)32)17-10-8-7-9-11-17)27-19-12-13-20-18(15-19)16-21(33-20)25(30)34-26(2,3)4/h7-13,15-16,27H,5-6,14H2,1-4H3
InChIKeyGBWFSNGMKKMKBZ-UHFFFAOYSA-N
XLogP5.14
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 5-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-1-benzofuran-2-carboxylate?
The IUPAC name of tert-butyl 5-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-1-benzofuran-2-carboxylate (CID 11496938) is tert-butyl 5-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-1-benzofuran-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-1-benzofuran-2-carboxylate is CCCCN1C(=O)C(Nc2ccc3oc(C(=O)OC(C)(C)C)cc3c2)=C(c2ccccc2)S1(=O)=O.
What is the InChIKey of tert-butyl 5-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-1-benzofuran-2-carboxylate?
The InChIKey is GBWFSNGMKKMKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-5-6-14-28-24(29)22(23(35(28,31)32)17-10-8-7-9-11-17)27-19-12-13-20-18(15-19)16-21(33-20)25(30)34-26(2,3)4/h7-13,15-16,27H,5-6,14H2,1-4H3.
What are the key properties of tert-butyl 5-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-1-benzofuran-2-carboxylate?
tert-butyl 5-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-1-benzofuran-2-carboxylate has a molecular weight of 496.59 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 11496938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).