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

C19H16N4OS — CID 6018994

IUPAC(6Z)-5-imino-6-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cccn2Cc2ccc(C)cc2)/C(=O)N=C2SC=CN2/1
InChIInChI=1S/C19H16N4OS/c1-13-4-6-14(7-5-13)12-22-8-2-3-15(22)11-16-17(20)23-9-10-25-19(23)21-18(16)24/h2-11,20H,12H2,1H3/b16-11-,20-17-
InChIKeyGDVKXUIBNVBRIW-PCGLUOHPSA-N
MW348.43 g/mol
LogP3.62
Rot. Bonds3

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

(6Z)-5-imino-6-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6018994) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is (6Z)-5-imino-6-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-5-imino-6-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID6018994
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name(6Z)-5-imino-6-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cccn2Cc2ccc(C)cc2)/C(=O)N=C2SC=CN2/1
InChIInChI=1S/C19H16N4OS/c1-13-4-6-14(7-5-13)12-22-8-2-3-15(22)11-16-17(20)23-9-10-25-19(23)21-18(16)24/h2-11,20H,12H2,1H3/b16-11-,20-17-
InChIKeyGDVKXUIBNVBRIW-PCGLUOHPSA-N
XLogP3.62
TPSA61.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.62
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': '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 (6Z)-5-imino-6-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-5-imino-6-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 6018994) is (6Z)-5-imino-6-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-5-imino-6-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-5-imino-6-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cccn2Cc2ccc(C)cc2)/C(=O)N=C2SC=CN2/1.
What is the InChIKey of (6Z)-5-imino-6-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is GDVKXUIBNVBRIW-PCGLUOHPSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-13-4-6-14(7-5-13)12-22-8-2-3-15(22)11-16-17(20)23-9-10-25-19(23)21-18(16)24/h2-11,20H,12H2,1H3/b16-11-,20-17-.
What are the key properties of (6Z)-5-imino-6-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
(6Z)-5-imino-6-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 348.43 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-5-imino-6-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6018994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).