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

C33H30ClN3O5S — CID 4036844

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

propan-2-yl 5-(4-chlorophenyl)-7-methyl-2-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4036844) has the molecular formula C33H30ClN3O5S and a molecular weight of 616.14 g/mol. Its IUPAC name is propan-2-yl 5-(4-chlorophenyl)-7-methyl-2-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-(4-chlorophenyl)-7-methyl-2-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4036844
• Molecular Formula: C33H30ClN3O5S
• Molecular Weight: 616.14 g/mol
• Exact Mass: 615.16
• IUPAC Name: propan-2-yl 5-(4-chlorophenyl)-7-methyl-2-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(sc(=Cc3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)c2=O)=N1
• InChI: InChI=1S/C33H30ClN3O5S/c1-19(2)42-32(40)29-21(4)35-33-37(30(29)23-9-11-24(34)12-10-23)31(39)27(43-33)17-22-7-15-26(16-8-22)41-18-28(38)36-25-13-5-20(3)6-14-25/h5-17,19,30H,18H2,1-4H3,(H,36,38)
• InChIKey: JVDFGHPOTPXCPB-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 98.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.14
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 5-(4-chlorophenyl)-7-methyl-2-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4036844) is propan-2-yl 5-(4-chlorophenyl)-7-methyl-2-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 5-(4-chlorophenyl)-7-methyl-2-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(sc(=Cc3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)c2=O)=N1.

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

The InChIKey is JVDFGHPOTPXCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClN3O5S/c1-19(2)42-32(40)29-21(4)35-33-37(30(29)23-9-11-24(34)12-10-23)31(39)27(43-33)17-22-7-15-26(16-8-22)41-18-28(38)36-25-13-5-20(3)6-14-25/h5-17,19,30H,18H2,1-4H3,(H,36,38).

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

propan-2-yl 5-(4-chlorophenyl)-7-methyl-2-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 616.14 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-(4-chlorophenyl)-7-methyl-2-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4036844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).