2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate

C18H11BrN4O5S2 — CID 158876185

IUPAC2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate
SMILESN#CSCC(=O)c1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(-c2csc(Br)n2)cc1
InChIInChI=1S/C9H5BrN2O2S.C9H6N2O3S/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14;10-6-15-5-9(12)7-1-3-8(4-2-7)11(13)14/h1-5H;1-4H,5H2
InChIKeyJCLPKNQGDKGWPC-UHFFFAOYSA-N
MW507.35 g/mol
LogP5.47
Rot. Bonds6

About 2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate

2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate (PubChem CID 158876185) has the molecular formula C18H11BrN4O5S2 and a molecular weight of 507.35 g/mol. Its IUPAC name is 2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate.

Molecular Properties

Compound Name2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate
PubChem CID158876185
Molecular FormulaC18H11BrN4O5S2
Molecular Weight507.35 g/mol
Exact Mass505.94
IUPAC Name2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate
SMILESN#CSCC(=O)c1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(-c2csc(Br)n2)cc1
InChIInChI=1S/C9H5BrN2O2S.C9H6N2O3S/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14;10-6-15-5-9(12)7-1-3-8(4-2-7)11(13)14/h1-5H;1-4H,5H2
InChIKeyJCLPKNQGDKGWPC-UHFFFAOYSA-N
XLogP5.47
TPSA140.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.35
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate?
The IUPAC name of 2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate (CID 158876185) is 2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate.
What is the SMILES notation for 2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate?
The canonical SMILES for 2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate is N#CSCC(=O)c1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(-c2csc(Br)n2)cc1.
What is the InChIKey of 2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate?
The InChIKey is JCLPKNQGDKGWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O2S.C9H6N2O3S/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14;10-6-15-5-9(12)7-1-3-8(4-2-7)11(13)14/h1-5H;1-4H,5H2.
What are the key properties of 2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate?
2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate has a molecular weight of 507.35 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-nitrophenyl)-1,3-thiazole;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate is sourced from PubChem (CID 158876185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).