propan-2-yl 5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H28ClN3O5S — CID 3378708

About propan-2-yl 5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl 5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3378708) has the molecular formula C33H28ClN3O5S and a molecular weight of 614.12 g/mol. Its IUPAC name is propan-2-yl 5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3378708
• Molecular Formula: C33H28ClN3O5S
• Molecular Weight: 614.12 g/mol
• Exact Mass: 613.14
• IUPAC Name: propan-2-yl 5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cc(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCc1ccccc1C#N
• InChI: InChI=1S/C33H28ClN3O5S/c1-19(2)42-32(39)29-20(3)36-33-37(30(29)22-10-12-25(34)13-11-22)31(38)28(43-33)16-21-9-14-26(27(15-21)40-4)41-18-24-8-6-5-7-23(24)17-35/h5-16,19,30H,18H2,1-4H3
• InChIKey: QMTZJQOKRVSZQF-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 102.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.12
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3378708) is propan-2-yl 5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cc(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCc1ccccc1C#N.

What is the InChIKey of propan-2-yl 5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is QMTZJQOKRVSZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClN3O5S/c1-19(2)42-32(39)29-20(3)36-33-37(30(29)22-10-12-25(34)13-11-22)31(38)28(43-33)16-21-9-14-26(27(15-21)40-4)41-18-24-8-6-5-7-23(24)17-35/h5-16,19,30H,18H2,1-4H3.

What are the key properties of propan-2-yl 5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl 5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 614.12 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3378708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).