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

C17H17N3OS — CID 626649

IUPAC7-(4-tert-butylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESCC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1
InChIInChI=1S/C17H17N3OS/c1-17(2,3)12-6-4-11(5-7-12)14-13(10-18)15(21)20-8-9-22-16(20)19-14/h4-7H,8-9H2,1-3H3
InChIKeyMQEPVWKVIBIVDU-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.19
Rot. Bonds1

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

7-(4-tert-butylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (PubChem CID 626649) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 7-(4-tert-butylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-(4-tert-butylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
PubChem CID626649
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name7-(4-tert-butylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESCC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1
InChIInChI=1S/C17H17N3OS/c1-17(2,3)12-6-4-11(5-7-12)14-13(10-18)15(21)20-8-9-22-16(20)19-14/h4-7H,8-9H2,1-3H3
InChIKeyMQEPVWKVIBIVDU-UHFFFAOYSA-N
XLogP3.19
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(4-tert-butylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Oxo-7-phenyl-2,3-dihydro-5H-thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 753452
6,6-dimethyl-5,6,9,10-tetrahydro-7H-benzo[h][1,3]thiazolo[2,3-b]quinazolin-7-one
CID 767493
2-((4-oxo-3-propyl-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-2-yl)thio)acetonitrile
CID 661738
6-ethyl-6-methyl-9,10-dihydro-5H-benzo[h]thiazolo[2,3-b]quinazolin-7(6H)-one
CID 2905156
7-(4-fluorophenyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 2980784
3-Benzyl-2-ethylsulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3245315
2-[[3-Ethyl-4-oxospiro[benzo[h]quinazoline-5(3H),1'-cyclopentane]-2(6H)-yl]thio]acetonitrile
CID 647477
2-butylsulfanyl-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 1596119
2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile
CID 657963
3-allyl-2-(ethylsulfanyl)-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
CID 903534
2-[[6-(4-tert-butylphenyl)-5-cyano-4-keto-1H-pyrimidin-2-yl]thio]-N-cyclohexyl-N-methyl-acetamide
CID 135693202
2-(2-diethylaminoethylsulfanyl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135958441

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-(4-tert-butylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (CID 626649) is 7-(4-tert-butylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-(4-tert-butylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-(4-tert-butylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is CC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1.
What is the InChIKey of 7-(4-tert-butylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The InChIKey is MQEPVWKVIBIVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-17(2,3)12-6-4-11(5-7-12)14-13(10-18)15(21)20-8-9-22-16(20)19-14/h4-7H,8-9H2,1-3H3.
What are the key properties of 7-(4-tert-butylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
7-(4-tert-butylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile has a molecular weight of 311.41 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 626649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).