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

C22H19N3O2S — CID 1007221

IUPAC(6Z)-5-imino-2-methyl-6-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(OCc3ccccc3C)cc2)/C(=O)N=C2SC(C)=CN2/1
InChIInChI=1S/C22H19N3O2S/c1-14-5-3-4-6-17(14)13-27-18-9-7-16(8-10-18)11-19-20(23)25-12-15(2)28-22(25)24-21(19)26/h3-12,23H,13H2,1-2H3/b19-11-,23-20-
InChIKeyIZHOXFVDONICMI-GXPQSAKWSA-N
MW389.48 g/mol
LogP4.74
Rot. Bonds4

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

(6Z)-5-imino-2-methyl-6-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 1007221) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is (6Z)-5-imino-2-methyl-6-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-5-imino-2-methyl-6-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID1007221
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name(6Z)-5-imino-2-methyl-6-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(OCc3ccccc3C)cc2)/C(=O)N=C2SC(C)=CN2/1
InChIInChI=1S/C22H19N3O2S/c1-14-5-3-4-6-17(14)13-27-18-9-7-16(8-10-18)11-19-20(23)25-12-15(2)28-22(25)24-21(19)26/h3-12,23H,13H2,1-2H3/b19-11-,23-20-
InChIKeyIZHOXFVDONICMI-GXPQSAKWSA-N
XLogP4.74
TPSA65.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.74
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

(6Z)-5-imino-2-(2-methylphenyl)-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2186918
(6Z)-6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46499110
2-ethyl-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1007046
(6Z)-6-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2278005
(6Z)-6-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56727892
5-imino-6-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2898782
5-imino-2-(2-methylpropyl)-6-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2912323
6-[[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4602137
(6Z)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6161524
(6E)-6-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6368189
(6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6103593
2-amino-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2897088

Frequently Asked Questions

What is the IUPAC name of (6Z)-5-imino-2-methyl-6-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-5-imino-2-methyl-6-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 1007221) is (6Z)-5-imino-2-methyl-6-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-5-imino-2-methyl-6-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-5-imino-2-methyl-6-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCc3ccccc3C)cc2)/C(=O)N=C2SC(C)=CN2/1.
What is the InChIKey of (6Z)-5-imino-2-methyl-6-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is IZHOXFVDONICMI-GXPQSAKWSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-14-5-3-4-6-17(14)13-27-18-9-7-16(8-10-18)11-19-20(23)25-12-15(2)28-22(25)24-21(19)26/h3-12,23H,13H2,1-2H3/b19-11-,23-20-.
What are the key properties of (6Z)-5-imino-2-methyl-6-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
(6Z)-5-imino-2-methyl-6-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 389.48 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-5-imino-2-methyl-6-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 1007221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).