4-[4-[7-[(E)-2-[2-(cyclopropylmethoxy)-3-(hydroxymethyl)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]phenoxy]butanenitrile

C29H27N3O4S — CID 69029210

IUPAC4-[4-[7-[(E)-2-[2-(cyclopropylmethoxy)-3-(hydroxymethyl)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]phenoxy]butanenitrile
SMILESN#CCCCOc1ccc(-c2c(/C=C/c3cccc(CO)c3OCC3CC3)nc3sccn3c2=O)cc1
InChIInChI=1S/C29H27N3O4S/c30-14-1-2-16-35-24-11-8-21(9-12-24)26-25(31-29-32(28(26)34)15-17-37-29)13-10-22-4-3-5-23(18-33)27(22)36-19-20-6-7-20/h3-5,8-13,15,17,20,33H,1-2,6-7,16,18-19H2/b13-10+
InChIKeyDQYKTNUNFLMOPI-JLHYYAGUSA-N
MW513.62 g/mol
LogP5.56
Rot. Bonds11

About 4-[4-[7-[(E)-2-[2-(cyclopropylmethoxy)-3-(hydroxymethyl)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]phenoxy]butanenitrile

4-[4-[7-[(E)-2-[2-(cyclopropylmethoxy)-3-(hydroxymethyl)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]phenoxy]butanenitrile (PubChem CID 69029210) has the molecular formula C29H27N3O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is 4-[4-[7-[(E)-2-[2-(cyclopropylmethoxy)-3-(hydroxymethyl)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[4-[7-[(E)-2-[2-(cyclopropylmethoxy)-3-(hydroxymethyl)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]phenoxy]butanenitrile
PubChem CID69029210
Molecular FormulaC29H27N3O4S
Molecular Weight513.62 g/mol
Exact Mass513.17
IUPAC Name4-[4-[7-[(E)-2-[2-(cyclopropylmethoxy)-3-(hydroxymethyl)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]phenoxy]butanenitrile
SMILESN#CCCCOc1ccc(-c2c(/C=C/c3cccc(CO)c3OCC3CC3)nc3sccn3c2=O)cc1
InChIInChI=1S/C29H27N3O4S/c30-14-1-2-16-35-24-11-8-21(9-12-24)26-25(31-29-32(28(26)34)15-17-37-29)13-10-22-4-3-5-23(18-33)27(22)36-19-20-6-7-20/h3-5,8-13,15,17,20,33H,1-2,6-7,16,18-19H2/b13-10+
InChIKeyDQYKTNUNFLMOPI-JLHYYAGUSA-N
XLogP5.56
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[7-[(E)-2-[2-(cyclopropylmethoxy)-3-(hydroxymethyl)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]phenoxy]butanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-[(E)-2-[2-(cyclopropylmethoxy)-3-(hydroxymethyl)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]phenoxy]butanenitrile?
The IUPAC name of 4-[4-[7-[(E)-2-[2-(cyclopropylmethoxy)-3-(hydroxymethyl)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]phenoxy]butanenitrile (CID 69029210) is 4-[4-[7-[(E)-2-[2-(cyclopropylmethoxy)-3-(hydroxymethyl)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[4-[7-[(E)-2-[2-(cyclopropylmethoxy)-3-(hydroxymethyl)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]phenoxy]butanenitrile?
The canonical SMILES for 4-[4-[7-[(E)-2-[2-(cyclopropylmethoxy)-3-(hydroxymethyl)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]phenoxy]butanenitrile is N#CCCCOc1ccc(-c2c(/C=C/c3cccc(CO)c3OCC3CC3)nc3sccn3c2=O)cc1.
What is the InChIKey of 4-[4-[7-[(E)-2-[2-(cyclopropylmethoxy)-3-(hydroxymethyl)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]phenoxy]butanenitrile?
The InChIKey is DQYKTNUNFLMOPI-JLHYYAGUSA-N. The full InChI is InChI=1S/C29H27N3O4S/c30-14-1-2-16-35-24-11-8-21(9-12-24)26-25(31-29-32(28(26)34)15-17-37-29)13-10-22-4-3-5-23(18-33)27(22)36-19-20-6-7-20/h3-5,8-13,15,17,20,33H,1-2,6-7,16,18-19H2/b13-10+.
What are the key properties of 4-[4-[7-[(E)-2-[2-(cyclopropylmethoxy)-3-(hydroxymethyl)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]phenoxy]butanenitrile?
4-[4-[7-[(E)-2-[2-(cyclopropylmethoxy)-3-(hydroxymethyl)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]phenoxy]butanenitrile has a molecular weight of 513.62 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-[(E)-2-[2-(cyclopropylmethoxy)-3-(hydroxymethyl)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]phenoxy]butanenitrile is sourced from PubChem (CID 69029210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).