(6Z)-5-imino-6-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

C21H19N5O4S — CID 1423886

About (6Z)-5-imino-6-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

(6Z)-5-imino-6-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 1423886) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is (6Z)-5-imino-6-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-5-imino-6-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 1423886
• Molecular Formula: C21H19N5O4S
• Molecular Weight: 437.48 g/mol
• Exact Mass: 437.12
• IUPAC Name: (6Z)-5-imino-6-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3OC)c2C)/C(=O)N=C2SC=C(C)N2/1
• InChI: InChI=1S/C21H19N5O4S/c1-11-7-14(8-16-19(22)25-12(2)10-31-21(25)23-20(16)27)13(3)24(11)17-6-5-15(26(28)29)9-18(17)30-4/h5-10,22H,1-4H3/b16-8-,22-19-
• InChIKey: NKHWFBNVGMHCNT-CEAWZGALSA-N
• XLogP: 4.18
• TPSA: 113.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.48
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-5-imino-6-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-5-imino-6-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 1423886) is (6Z)-5-imino-6-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6Z)-5-imino-6-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6Z)-5-imino-6-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3OC)c2C)/C(=O)N=C2SC=C(C)N2/1.

What is the InChIKey of (6Z)-5-imino-6-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is NKHWFBNVGMHCNT-CEAWZGALSA-N. The full InChI is InChI=1S/C21H19N5O4S/c1-11-7-14(8-16-19(22)25-12(2)10-31-21(25)23-20(16)27)13(3)24(11)17-6-5-15(26(28)29)9-18(17)30-4/h5-10,22H,1-4H3/b16-8-,22-19-.

What are the key properties of (6Z)-5-imino-6-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

(6Z)-5-imino-6-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 437.48 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-5-imino-6-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 1423886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).