ethyl (2Z)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H35N5O8S — CID 6112077

About ethyl (2Z)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6112077) has the molecular formula C31H35N5O8S and a molecular weight of 637.72 g/mol. Its IUPAC name is ethyl (2Z)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6112077
• Molecular Formula: C31H35N5O8S
• Molecular Weight: 637.72 g/mol
• Exact Mass: 637.22
• IUPAC Name: ethyl (2Z)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2C1c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C31H35N5O8S/c1-7-44-30(38)26-18(2)32-31-35(27(26)20-15-23(41-4)28(43-6)24(16-20)42-5)29(37)25(45-31)17-19-14-21(36(39)40)8-9-22(19)34-12-10-33(3)11-13-34/h8-9,14-17,27H,7,10-13H2,1-6H3/b25-17-
• InChIKey: GFDRTJRQOWLBSL-UQQQWYQISA-N
• XLogP: 2.48
• TPSA: 137.97 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.72
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 (2Z)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6112077) is ethyl (2Z)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2C1c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of ethyl (2Z)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is GFDRTJRQOWLBSL-UQQQWYQISA-N. The full InChI is InChI=1S/C31H35N5O8S/c1-7-44-30(38)26-18(2)32-31-35(27(26)20-15-23(41-4)28(43-6)24(16-20)42-5)29(37)25(45-31)17-19-14-21(36(39)40)8-9-22(19)34-12-10-33(3)11-13-34/h8-9,14-17,27H,7,10-13H2,1-6H3/b25-17-.

What are the key properties of ethyl (2Z)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 637.72 g/mol, XLogP of 2.48, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6112077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).