5-oxo-7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile

C16H15N3O4S — CID 4870145

IUPAC5-oxo-7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESCOc1cc(-c2nc3n(c(=O)c2C#N)CCS3)cc(OC)c1OC
InChIInChI=1S/C16H15N3O4S/c1-21-11-6-9(7-12(22-2)14(11)23-3)13-10(8-17)15(20)19-4-5-24-16(19)18-13/h6-7H,4-5H2,1-3H3
InChIKeyBZJLEFZSZPWRPG-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.91
Rot. Bonds4

About 5-oxo-7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile

5-oxo-7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (PubChem CID 4870145) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 5-oxo-7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name5-oxo-7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
PubChem CID4870145
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name5-oxo-7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESCOc1cc(-c2nc3n(c(=O)c2C#N)CCS3)cc(OC)c1OC
InChIInChI=1S/C16H15N3O4S/c1-21-11-6-9(7-12(22-2)14(11)23-3)13-10(8-17)15(20)19-4-5-24-16(19)18-13/h6-7H,4-5H2,1-3H3
InChIKeyBZJLEFZSZPWRPG-UHFFFAOYSA-N
XLogP1.91
TPSA86.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The IUPAC name of 5-oxo-7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (CID 4870145) is 5-oxo-7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 5-oxo-7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 5-oxo-7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is COc1cc(-c2nc3n(c(=O)c2C#N)CCS3)cc(OC)c1OC.
What is the InChIKey of 5-oxo-7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The InChIKey is BZJLEFZSZPWRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-21-11-6-9(7-12(22-2)14(11)23-3)13-10(8-17)15(20)19-4-5-24-16(19)18-13/h6-7H,4-5H2,1-3H3.
What are the key properties of 5-oxo-7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
5-oxo-7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile has a molecular weight of 345.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 4870145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).