2-[4-[(5-imino-7-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenoxy]acetonitrile

C22H16N4O3S — CID 3472770

IUPAC2-[4-[(5-imino-7-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenoxy]acetonitrile
SMILES[H]/N=C1\C(=Cc2ccc(OCC#N)c(OC)c2)C(=O)N=C2SC=C(c3ccccc3)N21
InChIInChI=1S/C22H16N4O3S/c1-28-19-12-14(7-8-18(19)29-10-9-23)11-16-20(24)26-17(15-5-3-2-4-6-15)13-30-22(26)25-21(16)27/h2-8,11-13,24H,10H2,1H3/b16-11?,24-20+
InChIKeyMSCZYFGSRQIPTM-KBZBGNJJSA-N
MW416.46 g/mol
LogP3.90
Rot. Bonds5

About 2-[4-[(5-imino-7-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenoxy]acetonitrile

2-[4-[(5-imino-7-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenoxy]acetonitrile (PubChem CID 3472770) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-[4-[(5-imino-7-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(5-imino-7-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenoxy]acetonitrile
PubChem CID3472770
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC Name2-[4-[(5-imino-7-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenoxy]acetonitrile
SMILES[H]/N=C1\C(=Cc2ccc(OCC#N)c(OC)c2)C(=O)N=C2SC=C(c3ccccc3)N21
InChIInChI=1S/C22H16N4O3S/c1-28-19-12-14(7-8-18(19)29-10-9-23)11-16-20(24)26-17(15-5-3-2-4-6-15)13-30-22(26)25-21(16)27/h2-8,11-13,24H,10H2,1H3/b16-11?,24-20+
InChIKeyMSCZYFGSRQIPTM-KBZBGNJJSA-N
XLogP3.90
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3426036
[4-[(5-imino-7-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
CID 3816685
6-[(2,5-dimethoxyphenyl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 4887582
(6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 921151
6-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3337234
(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
5-imino-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 4271769
6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3491261
6-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 4029734
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-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3713236
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-imino-7-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[(5-imino-7-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenoxy]acetonitrile (CID 3472770) is 2-[4-[(5-imino-7-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(5-imino-7-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(5-imino-7-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenoxy]acetonitrile is [H]/N=C1\C(=Cc2ccc(OCC#N)c(OC)c2)C(=O)N=C2SC=C(c3ccccc3)N21.
What is the InChIKey of 2-[4-[(5-imino-7-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenoxy]acetonitrile?
The InChIKey is MSCZYFGSRQIPTM-KBZBGNJJSA-N. The full InChI is InChI=1S/C22H16N4O3S/c1-28-19-12-14(7-8-18(19)29-10-9-23)11-16-20(24)26-17(15-5-3-2-4-6-15)13-30-22(26)25-21(16)27/h2-8,11-13,24H,10H2,1H3/b16-11?,24-20+.
What are the key properties of 2-[4-[(5-imino-7-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenoxy]acetonitrile?
2-[4-[(5-imino-7-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenoxy]acetonitrile has a molecular weight of 416.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-imino-7-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 3472770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).