4-[7-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile

C27H25N3O3S — CID 66753437

IUPAC4-[7-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile
SMILESCCCCCOc1c(C=Cc2nc3sccn3c(=O)c2-c2ccc(C#N)cc2)cccc1OC
InChIInChI=1S/C27H25N3O3S/c1-3-4-5-16-33-25-21(7-6-8-23(25)32-2)13-14-22-24(20-11-9-19(18-28)10-12-20)26(31)30-15-17-34-27(30)29-22/h6-15,17H,3-5,16H2,1-2H3
InChIKeyWXVOAXKMXXDCHL-UHFFFAOYSA-N
MW471.58 g/mol
LogP6.04
Rot. Bonds9

About 4-[7-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile

4-[7-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile (PubChem CID 66753437) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is 4-[7-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile
PubChem CID66753437
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Name4-[7-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile
SMILESCCCCCOc1c(C=Cc2nc3sccn3c(=O)c2-c2ccc(C#N)cc2)cccc1OC
InChIInChI=1S/C27H25N3O3S/c1-3-4-5-16-33-25-21(7-6-8-23(25)32-2)13-14-22-24(20-11-9-19(18-28)10-12-20)26(31)30-15-17-34-27(30)29-22/h6-15,17H,3-5,16H2,1-2H3
InChIKeyWXVOAXKMXXDCHL-UHFFFAOYSA-N
XLogP6.04
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 4-[7-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile (CID 66753437) is 4-[7-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 4-[7-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 4-[7-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile is CCCCCOc1c(C=Cc2nc3sccn3c(=O)c2-c2ccc(C#N)cc2)cccc1OC.
What is the InChIKey of 4-[7-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile?
The InChIKey is WXVOAXKMXXDCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-3-4-5-16-33-25-21(7-6-8-23(25)32-2)13-14-22-24(20-11-9-19(18-28)10-12-20)26(31)30-15-17-34-27(30)29-22/h6-15,17H,3-5,16H2,1-2H3.
What are the key properties of 4-[7-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile?
4-[7-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile has a molecular weight of 471.58 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 66753437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).