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

C29H26Br2N4O6S2 — CID 137173162

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

ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 137173162) has the molecular formula C29H26Br2N4O6S2 and a molecular weight of 750.49 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 137173162
• Molecular Formula: C29H26Br2N4O6S2
• Molecular Weight: 750.49 g/mol
• Exact Mass: 747.97
• IUPAC Name: ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C\c3cc(Br)c(Sc4nc(C)cc(=O)[nH]4)o3)c2=O)=N1
• InChI: InChI=1S/C29H26Br2N4O6S2/c1-5-7-19-23(26(38)40-6-2)24(17-11-15(30)8-9-20(17)39-4)35-25(37)21(42-29(35)33-19)13-16-12-18(31)27(41-16)43-28-32-14(3)10-22(36)34-28/h8-13,24H,5-7H2,1-4H3,(H,32,34,36)/b21-13-/t24-/m1/s1
• InChIKey: RBJLZHUQUWEHQW-NIQJEMAJSA-N
• XLogP: 5.25
• TPSA: 128.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.49
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 137173162) is ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C\c3cc(Br)c(Sc4nc(C)cc(=O)[nH]4)o3)c2=O)=N1.

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

The InChIKey is RBJLZHUQUWEHQW-NIQJEMAJSA-N. The full InChI is InChI=1S/C29H26Br2N4O6S2/c1-5-7-19-23(26(38)40-6-2)24(17-11-15(30)8-9-20(17)39-4)35-25(37)21(42-29(35)33-19)13-16-12-18(31)27(41-16)43-28-32-14(3)10-22(36)34-28/h8-13,24H,5-7H2,1-4H3,(H,32,34,36)/b21-13-/t24-/m1/s1.

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

ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 750.49 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137173162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).