tert-butyl 5-amino-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate

C26H21Cl2N3O3S — CID 23962499

IUPACtert-butyl 5-amino-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(N)n2c(sc(=Cc3ccc(Cl)cc3)c2=O)=C(C#N)C1c1ccc(Cl)cc1
InChIInChI=1S/C26H21Cl2N3O3S/c1-26(2,3)34-25(33)21-20(15-6-10-17(28)11-7-15)18(13-29)24-31(22(21)30)23(32)19(35-24)12-14-4-8-16(27)9-5-14/h4-12,20H,30H2,1-3H3
InChIKeyOAYHANWFYUHGGT-UHFFFAOYSA-N
MW526.45 g/mol
LogP3.99
Rot. Bonds3

About tert-butyl 5-amino-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate

tert-butyl 5-amino-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate (PubChem CID 23962499) has the molecular formula C26H21Cl2N3O3S and a molecular weight of 526.45 g/mol. Its IUPAC name is tert-butyl 5-amino-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
PubChem CID23962499
Molecular FormulaC26H21Cl2N3O3S
Molecular Weight526.45 g/mol
Exact Mass525.07
IUPAC Nametert-butyl 5-amino-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(N)n2c(sc(=Cc3ccc(Cl)cc3)c2=O)=C(C#N)C1c1ccc(Cl)cc1
InChIInChI=1S/C26H21Cl2N3O3S/c1-26(2,3)34-25(33)21-20(15-6-10-17(28)11-7-15)18(13-29)24-31(22(21)30)23(32)19(35-24)12-14-4-8-16(27)9-5-14/h4-12,20H,30H2,1-3H3
InChIKeyOAYHANWFYUHGGT-UHFFFAOYSA-N
XLogP3.99
TPSA98.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 5-amino-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate (CID 23962499) is tert-butyl 5-amino-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 5-amino-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate is CC(C)(C)OC(=O)C1=C(N)n2c(sc(=Cc3ccc(Cl)cc3)c2=O)=C(C#N)C1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 5-amino-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate?
The InChIKey is OAYHANWFYUHGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O3S/c1-26(2,3)34-25(33)21-20(15-6-10-17(28)11-7-15)18(13-29)24-31(22(21)30)23(32)19(35-24)12-14-4-8-16(27)9-5-14/h4-12,20H,30H2,1-3H3.
What are the key properties of tert-butyl 5-amino-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate?
tert-butyl 5-amino-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate has a molecular weight of 526.45 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 23962499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).