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

C31H29N5O7S2 — CID 137173181

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

ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 137173181) has the molecular formula C31H29N5O7S2 and a molecular weight of 647.74 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 137173181
• Molecular Formula: C31H29N5O7S2
• Molecular Weight: 647.74 g/mol
• Exact Mass: 647.15
• IUPAC Name: ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C/c3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[nH]3)c2=O)=N1
• InChI: InChI=1S/C31H29N5O7S2/c1-5-9-21-26(29(39)43-6-2)27(20-10-7-8-11-22(20)42-4)35-28(38)24(45-31(35)33-21)16-18-15-19(36(40)41)12-13-23(18)44-30-32-17(3)14-25(37)34-30/h7-8,10-16,27H,5-6,9H2,1-4H3,(H,32,34,37)/b24-16+/t27-/m0/s1
• InChIKey: SWYZNWQRUGXDIT-WWFXOLRUSA-N
• XLogP: 4.04
• TPSA: 158.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.74
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-(2-methoxyphenyl)-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 137173181) is ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C/c3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(=O)[nH]3)c2=O)=N1.

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

The InChIKey is SWYZNWQRUGXDIT-WWFXOLRUSA-N. The full InChI is InChI=1S/C31H29N5O7S2/c1-5-9-21-26(29(39)43-6-2)27(20-10-7-8-11-22(20)42-4)35-28(38)24(45-31(35)33-21)16-18-15-19(36(40)41)12-13-23(18)44-30-32-17(3)14-25(37)34-30/h7-8,10-16,27H,5-6,9H2,1-4H3,(H,32,34,37)/b24-16+/t27-/m0/s1.

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

ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 647.74 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137173181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).