ethyl (2Z,5S)-5-(4-bromophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H25BrIN3O5S — CID 126002020

About ethyl (2Z,5S)-5-(4-bromophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(4-bromophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126002020) has the molecular formula C32H25BrIN3O5S and a molecular weight of 770.44 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(4-bromophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(4-bromophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126002020
• Molecular Formula: C32H25BrIN3O5S
• Molecular Weight: 770.44 g/mol
• Exact Mass: 768.97
• IUPAC Name: ethyl (2Z,5S)-5-(4-bromophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]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\c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C32H25BrIN3O5S/c1-4-41-31(39)27-18(2)36-32-37(28(27)20-9-11-23(33)12-10-20)30(38)26(43-32)15-19-13-24(34)29(25(14-19)40-3)42-17-22-8-6-5-7-21(22)16-35/h5-15,28H,4,17H2,1-3H3/b26-15-/t28-/m0/s1
• InChIKey: CGDCVRCFDPIBLD-ZJTZAHLKSA-N
• XLogP: 5.62
• 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	770.44
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-5-(4-bromophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(4-bromophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126002020) is ethyl (2Z,5S)-5-(4-bromophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-5-(4-bromophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-5-(4-bromophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]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\c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(Br)cc1.

What is the InChIKey of ethyl (2Z,5S)-5-(4-bromophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is CGDCVRCFDPIBLD-ZJTZAHLKSA-N. The full InChI is InChI=1S/C32H25BrIN3O5S/c1-4-41-31(39)27-18(2)36-32-37(28(27)20-9-11-23(33)12-10-20)30(38)26(43-32)15-19-13-24(34)29(25(14-19)40-3)42-17-22-8-6-5-7-21(22)16-35/h5-15,28H,4,17H2,1-3H3/b26-15-/t28-/m0/s1.

What are the key properties of ethyl (2Z,5S)-5-(4-bromophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-5-(4-bromophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 770.44 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(4-bromophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126002020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).