6-[(2,5-dimethoxyphenyl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

C21H17N3O3S — CID 4887582

IUPAC6-[(2,5-dimethoxyphenyl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2cc(OC)ccc2OC)C(=O)N=C2SC=C(c3ccccc3)N21
InChIInChI=1S/C21H17N3O3S/c1-26-15-8-9-18(27-2)14(10-15)11-16-19(22)24-17(13-6-4-3-5-7-13)12-28-21(24)23-20(16)25/h3-12,22H,1-2H3/b16-11?,22-19+
InChIKeyJNHJPTQKEAXSLB-RUBZVFFVSA-N
MW391.45 g/mol
LogP4.01
Rot. Bonds4

About 6-[(2,5-dimethoxyphenyl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

6-[(2,5-dimethoxyphenyl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 4887582) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 6-[(2,5-dimethoxyphenyl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(2,5-dimethoxyphenyl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID4887582
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name6-[(2,5-dimethoxyphenyl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2cc(OC)ccc2OC)C(=O)N=C2SC=C(c3ccccc3)N21
InChIInChI=1S/C21H17N3O3S/c1-26-15-8-9-18(27-2)14(10-15)11-16-19(22)24-17(13-6-4-3-5-7-13)12-28-21(24)23-20(16)25/h3-12,22H,1-2H3/b16-11?,22-19+
InChIKeyJNHJPTQKEAXSLB-RUBZVFFVSA-N
XLogP4.01
TPSA74.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.01
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(5-imino-7-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
CID 3816685
6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3426036
(6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 921151
2-[4-[(5-imino-7-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenoxy]acetonitrile
CID 3472770
5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3604447
5-imino-6-(naphthalen-1-ylmethylidene)-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 1022161
(6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 1388711
5-imino-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 4271769
(6Z)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 45146317
6-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 5135271
5-imino-6-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3816677
6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3491261

Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-dimethoxyphenyl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-[(2,5-dimethoxyphenyl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 4887582) is 6-[(2,5-dimethoxyphenyl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[(2,5-dimethoxyphenyl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[(2,5-dimethoxyphenyl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cc(OC)ccc2OC)C(=O)N=C2SC=C(c3ccccc3)N21.
What is the InChIKey of 6-[(2,5-dimethoxyphenyl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is JNHJPTQKEAXSLB-RUBZVFFVSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-26-15-8-9-18(27-2)14(10-15)11-16-19(22)24-17(13-6-4-3-5-7-13)12-28-21(24)23-20(16)25/h3-12,22H,1-2H3/b16-11?,22-19+.
What are the key properties of 6-[(2,5-dimethoxyphenyl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
6-[(2,5-dimethoxyphenyl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 391.45 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-dimethoxyphenyl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 4887582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).