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

C15H13N3O3S — CID 748012

IUPAC7-(3,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESCOc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1OC
InChIInChI=1S/C15H13N3O3S/c1-20-11-4-3-9(7-12(11)21-2)13-10(8-16)14(19)18-5-6-22-15(18)17-13/h3-4,7H,5-6H2,1-2H3
InChIKeyRYPGUWCVCAEELX-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.90
Rot. Bonds3

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

7-(3,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (PubChem CID 748012) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
PubChem CID748012
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name7-(3,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESCOc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1OC
InChIInChI=1S/C15H13N3O3S/c1-20-11-4-3-9(7-12(11)21-2)13-10(8-16)14(19)18-5-6-22-15(18)17-13/h3-4,7H,5-6H2,1-2H3
InChIKeyRYPGUWCVCAEELX-UHFFFAOYSA-N
XLogP1.90
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(2,4-Dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 4903300
7-(4-Methoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 625240
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetamide
CID 135509360
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetamide
CID 135402517
7-(4-Ethoxyphenyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 627043
7-(3,4-dimethoxyphenyl)-5,7-dihydro-6H-benzo[h][1,3]thiazolo[2,3-b]quinazolin-9(10H)-one
CID 661176
2-{[2-(3,4-Dimethoxyphenyl)ethyl]imino}-3-methyl-1,3-thiazolidin-4-one
CID 1356516
8-(4-ethoxyphenyl)-6-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 2237723
3-Benzyl-2-(benzylimino)-5-(3,4-dimethoxybenzylidene)-1,3-thiazolidin-4-one
CID 2263096
5-Oxo-7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 4870145
(2Z)-3-benzyl-2-{[2-(3,4-dimethoxyphenyl)ethyl]imino}-1,3-thiazolidin-4-one
CID 6620582
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 70696866

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-(3,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (CID 748012) is 7-(3,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is COc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1OC.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The InChIKey is RYPGUWCVCAEELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-20-11-4-3-9(7-12(11)21-2)13-10(8-16)14(19)18-5-6-22-15(18)17-13/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 7-(3,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
7-(3,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile has a molecular weight of 315.35 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 748012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).