7-(4-bromophenyl)-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile

C13H6BrN3O2S — CID 21232254

IUPAC7-(4-bromophenyl)-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)nc2n(c1=O)C(=O)CS2
InChIInChI=1S/C13H6BrN3O2S/c14-8-3-1-7(2-4-8)11-9(5-15)12(19)17-10(18)6-20-13(17)16-11/h1-4H,6H2
InChIKeyOKEHKSAYFVCEPB-UHFFFAOYSA-N
MW348.18 g/mol
LogP2.29
Rot. Bonds1

About 7-(4-bromophenyl)-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile

7-(4-bromophenyl)-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (PubChem CID 21232254) has the molecular formula C13H6BrN3O2S and a molecular weight of 348.18 g/mol. Its IUPAC name is 7-(4-bromophenyl)-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-(4-bromophenyl)-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
PubChem CID21232254
Molecular FormulaC13H6BrN3O2S
Molecular Weight348.18 g/mol
Exact Mass346.94
IUPAC Name7-(4-bromophenyl)-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)nc2n(c1=O)C(=O)CS2
InChIInChI=1S/C13H6BrN3O2S/c14-8-3-1-7(2-4-8)11-9(5-15)12(19)17-10(18)6-20-13(17)16-11/h1-4H,6H2
InChIKeyOKEHKSAYFVCEPB-UHFFFAOYSA-N
XLogP2.29
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-8-(4-chlorophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile
CID 50900017
7-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 53474467
8-(3-bromophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 17383271
7-(3,4-dichlorophenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 895073
4-oxo-2-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepine-3-carbonitrile
CID 7747009
7-[4-(diethylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 4974503
4-(4-bromophenyl)-2-(methylamino)-6-phenylpyrimidine-5-carbonitrile
CID 166627923
8-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 135181629
8-(6-methyl-3-pyridinyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 163699581
6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile
CID 166990364
2-amino-4-(4-bromophenyl)-1-(4-methylphenyl)-6-oxopyridine-3,5-dicarbonitrile
CID 71835247
5-oxo-7-(4-phenylmethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 4905932

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-(4-bromophenyl)-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (CID 21232254) is 7-(4-bromophenyl)-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-(4-bromophenyl)-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-(4-bromophenyl)-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is N#Cc1c(-c2ccc(Br)cc2)nc2n(c1=O)C(=O)CS2.
What is the InChIKey of 7-(4-bromophenyl)-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The InChIKey is OKEHKSAYFVCEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrN3O2S/c14-8-3-1-7(2-4-8)11-9(5-15)12(19)17-10(18)6-20-13(17)16-11/h1-4H,6H2.
What are the key properties of 7-(4-bromophenyl)-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
7-(4-bromophenyl)-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile has a molecular weight of 348.18 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 21232254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).