6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one

C23H18N4OS — CID 3736222

IUPAC6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1/C(=Cc2cc(C)n(-c3cccc4ccccc34)c2C)C(=O)N=C2SC=CN21
InChIInChI=1S/C23H18N4OS/c1-14-12-17(13-19-21(24)26-10-11-29-23(26)25-22(19)28)15(2)27(14)20-9-5-7-16-6-3-4-8-18(16)20/h3-13,24H,1-2H3/b19-13?,24-21-
InChIKeyOEIZCZDKICNJHW-XVJWZZPXSA-N
MW398.49 g/mol
LogP5.02
Rot. Bonds2

About 6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one

6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3736222) has the molecular formula C23H18N4OS and a molecular weight of 398.49 g/mol. Its IUPAC name is 6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID3736222
Molecular FormulaC23H18N4OS
Molecular Weight398.49 g/mol
Exact Mass398.12
IUPAC Name6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1/C(=Cc2cc(C)n(-c3cccc4ccccc34)c2C)C(=O)N=C2SC=CN21
InChIInChI=1S/C23H18N4OS/c1-14-12-17(13-19-21(24)26-10-11-29-23(26)25-22(19)28)15(2)27(14)20-9-5-7-16-6-3-4-8-18(16)20/h3-13,24H,1-2H3/b19-13?,24-21-
InChIKeyOEIZCZDKICNJHW-XVJWZZPXSA-N
XLogP5.02
TPSA61.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 3736222) is 6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2cc(C)n(-c3cccc4ccccc34)c2C)C(=O)N=C2SC=CN21.
What is the InChIKey of 6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is OEIZCZDKICNJHW-XVJWZZPXSA-N. The full InChI is InChI=1S/C23H18N4OS/c1-14-12-17(13-19-21(24)26-10-11-29-23(26)25-22(19)28)15(2)27(14)20-9-5-7-16-6-3-4-8-18(16)20/h3-13,24H,1-2H3/b19-13?,24-21-.
What are the key properties of 6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 398.49 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3736222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).