ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H24ClN3O5S3 — CID 126000909

About ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126000909) has the molecular formula C30H24ClN3O5S3 and a molecular weight of 638.19 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126000909
• Molecular Formula: C30H24ClN3O5S3
• Molecular Weight: 638.19 g/mol
• Exact Mass: 637.06
• IUPAC Name: ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4nc5ccc(OCC)cc5s4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H24ClN3O5S3/c1-4-37-19-10-12-21-22(14-19)41-30(33-21)42-24-13-11-20(39-24)15-23-27(35)34-26(17-6-8-18(31)9-7-17)25(28(36)38-5-2)16(3)32-29(34)40-23/h6-15,26H,4-5H2,1-3H3/b23-15-/t26-/m1/s1
• InChIKey: YYTHAEAWQONKEI-IBYCJETLSA-N
• XLogP: 6.20
• TPSA: 95.92 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.19
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126000909) is ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4nc5ccc(OCC)cc5s4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is YYTHAEAWQONKEI-IBYCJETLSA-N. The full InChI is InChI=1S/C30H24ClN3O5S3/c1-4-37-19-10-12-21-22(14-19)41-30(33-21)42-24-13-11-20(39-24)15-23-27(35)34-26(17-6-8-18(31)9-7-17)25(28(36)38-5-2)16(3)32-29(34)40-23/h6-15,26H,4-5H2,1-3H3/b23-15-/t26-/m1/s1.

What are the key properties of ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 638.19 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126000909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).