(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

C21H20N4OS — CID 6380922

IUPAC(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
SMILES[H]/N=C1C(=C/c2cc(C)n(-c3ccc(C)cc3)c2C)/C(=O)N=C2SC(C)=CN2/1
InChIInChI=1S/C21H20N4OS/c1-12-5-7-17(8-6-12)25-13(2)9-16(15(25)4)10-18-19(22)24-11-14(3)27-21(24)23-20(18)26/h5-11,22H,1-4H3/b18-10-,22-19-
InChIKeyVFXRKPRYLOCPRX-AGFIUOOXSA-N
MW376.49 g/mol
LogP4.57
Rot. Bonds2

About (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

(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 (PubChem CID 6380922) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6380922
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name(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
SMILES[H]/N=C1C(=C/c2cc(C)n(-c3ccc(C)cc3)c2C)/C(=O)N=C2SC(C)=CN2/1
InChIInChI=1S/C21H20N4OS/c1-12-5-7-17(8-6-12)25-13(2)9-16(15(25)4)10-18-19(22)24-11-14(3)27-21(24)23-20(18)26/h5-11,22H,1-4H3/b18-10-,22-19-
InChIKeyVFXRKPRYLOCPRX-AGFIUOOXSA-N
XLogP4.57
TPSA61.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.57
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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Related Compounds

6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 4520757
(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
(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
6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-ethylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3361248
(6Z)-6-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6224665
(6Z)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2040793
(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6059782
(6Z)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2042881
6-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4271629
(6E)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6180511
(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6260747
(6E)-6-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2045062

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C1C(=C/c2cc(C)n(-c3ccc(C)cc3)c2C)/C(=O)N=C2SC(C)=CN2/1.
What is the InChIKey of (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?
The InChIKey is VFXRKPRYLOCPRX-AGFIUOOXSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-12-5-7-17(8-6-12)25-13(2)9-16(15(25)4)10-18-19(22)24-11-14(3)27-21(24)23-20(18)26/h5-11,22H,1-4H3/b18-10-,22-19-.
What are the key properties of (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?
(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 has a molecular weight of 376.49 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6380922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).