6-[5-(4-bromophenyl)-1,3-oxazol-4-yl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

C14H7BrN4O2S — CID 11428801

IUPAC6-[5-(4-bromophenyl)-1,3-oxazol-4-yl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ncoc2-c2ccc(Br)cc2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C14H7BrN4O2S/c15-8-3-1-7(2-4-8)12-11(17-6-21-12)10-9(5-16)13(20)19-14(22)18-10/h1-4,6H,(H2,18,19,20,22)
InChIKeySTODGSBWIQQUQS-UHFFFAOYSA-N
MW375.21 g/mol
LogP3.39
Rot. Bonds2

About 6-[5-(4-bromophenyl)-1,3-oxazol-4-yl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

6-[5-(4-bromophenyl)-1,3-oxazol-4-yl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 11428801) has the molecular formula C14H7BrN4O2S and a molecular weight of 375.21 g/mol. Its IUPAC name is 6-[5-(4-bromophenyl)-1,3-oxazol-4-yl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-[5-(4-bromophenyl)-1,3-oxazol-4-yl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID11428801
Molecular FormulaC14H7BrN4O2S
Molecular Weight375.21 g/mol
Exact Mass373.95
IUPAC Name6-[5-(4-bromophenyl)-1,3-oxazol-4-yl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ncoc2-c2ccc(Br)cc2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C14H7BrN4O2S/c15-8-3-1-7(2-4-8)12-11(17-6-21-12)10-9(5-16)13(20)19-14(22)18-10/h1-4,6H,(H2,18,19,20,22)
InChIKeySTODGSBWIQQUQS-UHFFFAOYSA-N
XLogP3.39
TPSA98.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[5-(4-bromophenyl)-1,3-oxazol-4-yl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-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

6-(3-iodophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 21231577
6-(2-tert-butylpyrimidin-5-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 135156505
1-(4-bromophenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 71501817
6-[6-(2,2-difluoro-1-methylcyclopropyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 135156366
4,6-bis(4-bromophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656390
5-(4-bromophenyl)-1,3-oxazole-4-carbaldehyde
CID 11075933
4-(4-bromophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 947694
2-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]benzoic acid
CID 134433718
4-oxo-2-sulfanylidene-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile
CID 87914927
6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 4030206
2-(4-bromophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143295060
5-[(4-bromophenyl)diazenyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 137274070

Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-bromophenyl)-1,3-oxazol-4-yl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-[5-(4-bromophenyl)-1,3-oxazol-4-yl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 11428801) is 6-[5-(4-bromophenyl)-1,3-oxazol-4-yl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-[5-(4-bromophenyl)-1,3-oxazol-4-yl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-[5-(4-bromophenyl)-1,3-oxazol-4-yl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ncoc2-c2ccc(Br)cc2)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-[5-(4-bromophenyl)-1,3-oxazol-4-yl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is STODGSBWIQQUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrN4O2S/c15-8-3-1-7(2-4-8)12-11(17-6-21-12)10-9(5-16)13(20)19-14(22)18-10/h1-4,6H,(H2,18,19,20,22).
What are the key properties of 6-[5-(4-bromophenyl)-1,3-oxazol-4-yl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-[5-(4-bromophenyl)-1,3-oxazol-4-yl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 375.21 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-bromophenyl)-1,3-oxazol-4-yl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 11428801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).