propan-2-yl (2Z,5S)-5-(2,5-dimethoxyphenyl)-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

C31H29N5O8S2 — CID 137173126

About propan-2-yl (2Z,5S)-5-(2,5-dimethoxyphenyl)-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

propan-2-yl (2Z,5S)-5-(2,5-dimethoxyphenyl)-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 137173126) has the molecular formula C31H29N5O8S2 and a molecular weight of 663.73 g/mol. Its IUPAC name is propan-2-yl (2Z,5S)-5-(2,5-dimethoxyphenyl)-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: propan-2-yl (2Z,5S)-5-(2,5-dimethoxyphenyl)-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: 137173126
• Molecular Formula: C31H29N5O8S2
• Molecular Weight: 663.73 g/mol
• Exact Mass: 663.15
• IUPAC Name: propan-2-yl (2Z,5S)-5-(2,5-dimethoxyphenyl)-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: COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])ccc4Sc4nc(C)cc(=O)[nH]4)c(=O)n32)c1
• InChI: InChI=1S/C31H29N5O8S2/c1-15(2)44-29(39)26-17(4)33-31-35(27(26)21-14-20(42-5)8-9-22(21)43-6)28(38)24(46-31)13-18-12-19(36(40)41)7-10-23(18)45-30-32-16(3)11-25(37)34-30/h7-15,27H,1-6H3,(H,32,34,37)/b24-13-/t27-/m0/s1
• InChIKey: ROSCPJLYJIZNMW-NRBGUCFGSA-N
• XLogP: 3.66
• TPSA: 168.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.73
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 propan-2-yl (2Z,5S)-5-(2,5-dimethoxyphenyl)-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 propan-2-yl (2Z,5S)-5-(2,5-dimethoxyphenyl)-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 137173126) is propan-2-yl (2Z,5S)-5-(2,5-dimethoxyphenyl)-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 propan-2-yl (2Z,5S)-5-(2,5-dimethoxyphenyl)-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 propan-2-yl (2Z,5S)-5-(2,5-dimethoxyphenyl)-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 COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])ccc4Sc4nc(C)cc(=O)[nH]4)c(=O)n32)c1.

What is the InChIKey of propan-2-yl (2Z,5S)-5-(2,5-dimethoxyphenyl)-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 ROSCPJLYJIZNMW-NRBGUCFGSA-N. The full InChI is InChI=1S/C31H29N5O8S2/c1-15(2)44-29(39)26-17(4)33-31-35(27(26)21-14-20(42-5)8-9-22(21)43-6)28(38)24(46-31)13-18-12-19(36(40)41)7-10-23(18)45-30-32-16(3)11-25(37)34-30/h7-15,27H,1-6H3,(H,32,34,37)/b24-13-/t27-/m0/s1.

What are the key properties of propan-2-yl (2Z,5S)-5-(2,5-dimethoxyphenyl)-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?

propan-2-yl (2Z,5S)-5-(2,5-dimethoxyphenyl)-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 663.73 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2Z,5S)-5-(2,5-dimethoxyphenyl)-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 137173126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).