5-imino-6-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one

C20H18N4O2S — CID 3342979

IUPAC5-imino-6-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1/C(=Cc2cc(C)n(-c3ccccc3OC)c2C)C(=O)N=C2SC=CN21
InChIInChI=1S/C20H18N4O2S/c1-12-10-14(13(2)24(12)16-6-4-5-7-17(16)26-3)11-15-18(21)23-8-9-27-20(23)22-19(15)25/h4-11,21H,1-3H3/b15-11?,21-18-
InChIKeyZRMPYVNDVSLLCO-UFEGHYHMSA-N
MW378.46 g/mol
LogP3.88
Rot. Bonds3

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

5-imino-6-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3342979) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 5-imino-6-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-imino-6-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID3342979
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name5-imino-6-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1/C(=Cc2cc(C)n(-c3ccccc3OC)c2C)C(=O)N=C2SC=CN21
InChIInChI=1S/C20H18N4O2S/c1-12-10-14(13(2)24(12)16-6-4-5-7-17(16)26-3)11-15-18(21)23-8-9-27-20(23)22-19(15)25/h4-11,21H,1-3H3/b15-11?,21-18-
InChIKeyZRMPYVNDVSLLCO-UFEGHYHMSA-N
XLogP3.88
TPSA70.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 4520757
6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3736222
(6Z)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 989583
6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 5081675
(6Z)-6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6074424
(6Z)-6-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 46500179
(6E)-6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2041932
(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
(6E)-2-(2-fluorophenyl)-5-imino-6-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2040461
(6Z)-6-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6145609
(6Z)-6-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2026113
(6Z)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6380922

Frequently Asked Questions

What is the IUPAC name of 5-imino-6-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 5-imino-6-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 3342979) is 5-imino-6-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 5-imino-6-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 5-imino-6-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2cc(C)n(-c3ccccc3OC)c2C)C(=O)N=C2SC=CN21.
What is the InChIKey of 5-imino-6-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is ZRMPYVNDVSLLCO-UFEGHYHMSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-12-10-14(13(2)24(12)16-6-4-5-7-17(16)26-3)11-15-18(21)23-8-9-27-20(23)22-19(15)25/h4-11,21H,1-3H3/b15-11?,21-18-.
What are the key properties of 5-imino-6-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
5-imino-6-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 378.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-6-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3342979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).