(2Z)-2-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

About (2Z)-2-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2Z)-2-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 56727134) has the molecular formula C39H37N3O4S and a molecular weight of 643.81 g/mol. Its IUPAC name is (2Z)-2-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name	(2Z)-2-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID	56727134
Molecular Formula	C39H37N3O4S
Molecular Weight	643.81 g/mol
Exact Mass	643.25
IUPAC Name	(2Z)-2-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILES	CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2)n2c(s/c(=C\c3cccc(OCCOc4ccc(C(C)(C)C)cc4)c3)c2=O)=N1
InChI	InChI=1S/C39H37N3O4S/c1-26-34(36(43)41-30-15-9-6-10-16-30)35(28-13-7-5-8-14-28)42-37(44)33(47-38(42)40-26)25-27-12-11-17-32(24-27)46-23-22-45-31-20-18-29(19-21-31)39(2,3)4/h5-21,24-25,35H,22-23H2,1-4H3,(H,41,43)/b33-25-
InChIKey	SIDYMKGPQKGSNE-IVQJCJPDSA-N
XLogP	6.63
TPSA	81.92 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.81
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2Z)-2-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 56727134) is (2Z)-2-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2Z)-2-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2Z)-2-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2)n2c(s/c(=C\c3cccc(OCCOc4ccc(C(C)(C)C)cc4)c3)c2=O)=N1.

What is the InChIKey of (2Z)-2-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is SIDYMKGPQKGSNE-IVQJCJPDSA-N. The full InChI is InChI=1S/C39H37N3O4S/c1-26-34(36(43)41-30-15-9-6-10-16-30)35(28-13-7-5-8-14-28)42-37(44)33(47-38(42)40-26)25-27-12-11-17-32(24-27)46-23-22-45-31-20-18-29(19-21-31)39(2,3)4/h5-21,24-25,35H,22-23H2,1-4H3,(H,41,43)/b33-25-.

What are the key properties of (2Z)-2-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2Z)-2-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 643.81 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 56727134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).