ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H22Br2N4O6S2 — CID 137086185

About ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 137086185) has the molecular formula C27H22Br2N4O6S2 and a molecular weight of 722.44 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-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 (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 137086185
• Molecular Formula: C27H22Br2N4O6S2
• Molecular Weight: 722.44 g/mol
• Exact Mass: 719.93
• IUPAC Name: ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-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/c3cc(Br)c(Sc4nc(C)cc(=O)[nH]4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1
• InChI: InChI=1S/C27H22Br2N4O6S2/c1-5-38-24(36)21-13(3)31-27-33(22(21)14-6-7-18(37-4)16(28)9-14)23(35)19(40-27)11-15-10-17(29)25(39-15)41-26-30-12(2)8-20(34)32-26/h6-11,22H,5H2,1-4H3,(H,30,32,34)/b19-11+/t22-/m1/s1
• InChIKey: CTVSHBLIMJJHHP-ZVYKEMNCSA-N
• XLogP: 4.47
• TPSA: 128.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.44
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-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 (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 137086185) is ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-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 (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-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 (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-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/c3cc(Br)c(Sc4nc(C)cc(=O)[nH]4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1.

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

The InChIKey is CTVSHBLIMJJHHP-ZVYKEMNCSA-N. The full InChI is InChI=1S/C27H22Br2N4O6S2/c1-5-38-24(36)21-13(3)31-27-33(22(21)14-6-7-18(37-4)16(28)9-14)23(35)19(40-27)11-15-10-17(29)25(39-15)41-26-30-12(2)8-20(34)32-26/h6-11,22H,5H2,1-4H3,(H,30,32,34)/b19-11+/t22-/m1/s1.

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

ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-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 722.44 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-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 137086185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).