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

C19H16N4OS — CID 706114

IUPAC(6Z)-5-imino-6-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cccn2Cc2ccccc2C)/C(=O)N=C2SC=CN2/1
InChIInChI=1S/C19H16N4OS/c1-13-5-2-3-6-14(13)12-22-8-4-7-15(22)11-16-17(20)23-9-10-25-19(23)21-18(16)24/h2-11,20H,12H2,1H3/b16-11-,20-17-
InChIKeyVXWFOYPJJHHMII-PCGLUOHPSA-N
MW348.43 g/mol
LogP3.62
Rot. Bonds3

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

(6Z)-5-imino-6-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 706114) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is (6Z)-5-imino-6-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-5-imino-6-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID706114
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name(6Z)-5-imino-6-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cccn2Cc2ccccc2C)/C(=O)N=C2SC=CN2/1
InChIInChI=1S/C19H16N4OS/c1-13-5-2-3-6-14(13)12-22-8-4-7-15(22)11-16-17(20)23-9-10-25-19(23)21-18(16)24/h2-11,20H,12H2,1H3/b16-11-,20-17-
InChIKeyVXWFOYPJJHHMII-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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Related Compounds

(2E,5Z)-5-((1-methyl-1H-pyrrol-2-yl)methylene)-2-(p-tolylimino)thiazolidin-4-one
CID 135444306
(5Z)-2-(2-methylanilino)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazol-4-one
CID 135535982
(6E)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1828762
(6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6049729
6-{(Z)-1-[1-(4-Fluorobenzyl)-1H-pyrrol-2-YL]methylidene}-5-imino-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-one
CID 6107078
(2Z,5Z)-2-((2,3-dimethylphenyl)imino)-5-(pyridin-3-ylmethylene)thiazolidin-4-one
CID 135547126
(2E,5Z)-2-[(3,4-dimethylphenyl)imino]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135547146
(6Z)-6-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylidene]-5-imino-3-phenyl-5,6-dihydro-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 1388711
(2E,5Z)-2-((3,4-dimethylphenyl)imino)-5-((1-methyl-1H-pyrrol-2-yl)methylene)thiazolidin-4-one
CID 135444301
(2E,5Z)-2-[(2,3-dimethylphenyl)imino]-5-[(1-methyl-1H-pyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135509715
6-{[2,5-dimethyl-1-(2-methylphenyl)-1H-pyrrol-3-yl]methylene}-5-imino-3-phenyl-5,6-dihydro-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 989579
(6Z)-6-{[2,5-dimethyl-1-(3-methylphenyl)-1H-pyrrol-3-yl]methylidene}-5-imino-3-phenyl-5,6-dihydro-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 1957187

Frequently Asked Questions

What is the IUPAC name of (6Z)-5-imino-6-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-5-imino-6-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 706114) is (6Z)-5-imino-6-[[1-[(2-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-[(2-methylphenyl)methyl]pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-5-imino-6-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cccn2Cc2ccccc2C)/C(=O)N=C2SC=CN2/1.
What is the InChIKey of (6Z)-5-imino-6-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is VXWFOYPJJHHMII-PCGLUOHPSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-13-5-2-3-6-14(13)12-22-8-4-7-15(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-[(2-methylphenyl)methyl]pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
(6Z)-5-imino-6-[[1-[(2-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-[(2-methylphenyl)methyl]pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 706114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).