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

C27H22BrClN4O6S2 — CID 137173479

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

ethyl (2Z,5R)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 137173479) has the molecular formula C27H22BrClN4O6S2 and a molecular weight of 677.99 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 137173479
• Molecular Formula: C27H22BrClN4O6S2
• Molecular Weight: 677.99 g/mol
• Exact Mass: 675.99
• IUPAC Name: ethyl (2Z,5R)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-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]1c1cc(Cl)ccc1OC
• InChI: InChI=1S/C27H22BrClN4O6S2/c1-5-38-24(36)21-13(3)31-27-33(22(21)16-9-14(29)6-7-18(16)37-4)23(35)19(40-27)11-15-10-17(28)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: ZXEBHYKLIZMFEO-RSCAPRFBSA-N
• XLogP: 4.36
• 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	677.99
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 137173479) is ethyl (2Z,5R)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-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]1c1cc(Cl)ccc1OC.

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

The InChIKey is ZXEBHYKLIZMFEO-RSCAPRFBSA-N. The full InChI is InChI=1S/C27H22BrClN4O6S2/c1-5-38-24(36)21-13(3)31-27-33(22(21)16-9-14(29)6-7-18(16)37-4)23(35)19(40-27)11-15-10-17(28)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 (2Z,5R)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 677.99 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137173479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).