ethyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H22ClN5O6S2 — CID 137173041

About ethyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 137173041) has the molecular formula C28H22ClN5O6S2 and a molecular weight of 624.10 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 137173041
• Molecular Formula: C28H22ClN5O6S2
• Molecular Weight: 624.10 g/mol
• Exact Mass: 623.07
• IUPAC Name: ethyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[nH]3)c(=O)n2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H22ClN5O6S2/c1-4-40-26(37)23-15(3)31-28-33(24(23)16-5-7-18(29)8-6-16)25(36)21(42-28)13-17-12-19(34(38)39)9-10-20(17)41-27-30-14(2)11-22(35)32-27/h5-13,24H,4H2,1-3H3,(H,30,32,35)/b21-13+/t24-/m0/s1
• InChIKey: NJFMPZUHERNVDO-GXPYYPFNSA-N
• XLogP: 3.90
• TPSA: 149.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.10
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 137173041) is ethyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[nH]3)c(=O)n2[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is NJFMPZUHERNVDO-GXPYYPFNSA-N. The full InChI is InChI=1S/C28H22ClN5O6S2/c1-4-40-26(37)23-15(3)31-28-33(24(23)16-5-7-18(29)8-6-16)25(36)21(42-28)13-17-12-19(34(38)39)9-10-20(17)41-27-30-14(2)11-22(35)32-27/h5-13,24H,4H2,1-3H3,(H,30,32,35)/b21-13+/t24-/m0/s1.

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

ethyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 624.10 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137173041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).