methyl N-(5-bromo-4-nitro-1,3-thiazol-2-yl)carbamate

C5H4BrN3O4S — CID 141454020

IUPACmethyl N-(5-bromo-4-nitro-1,3-thiazol-2-yl)carbamate
SMILESCOC(=O)Nc1nc([N+](=O)[O-])c(Br)s1
InChIInChI=1S/C5H4BrN3O4S/c1-13-5(10)8-4-7-3(9(11)12)2(6)14-4/h1H3,(H,7,8,10)
InChIKeyWHUPKMSEIPSRHR-UHFFFAOYSA-N
MW282.08 g/mol
LogP1.99
Rot. Bonds2

About methyl N-(5-bromo-4-nitro-1,3-thiazol-2-yl)carbamate

methyl N-(5-bromo-4-nitro-1,3-thiazol-2-yl)carbamate (PubChem CID 141454020) has the molecular formula C5H4BrN3O4S and a molecular weight of 282.08 g/mol. Its IUPAC name is methyl N-(5-bromo-4-nitro-1,3-thiazol-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(5-bromo-4-nitro-1,3-thiazol-2-yl)carbamate
PubChem CID141454020
Molecular FormulaC5H4BrN3O4S
Molecular Weight282.08 g/mol
Exact Mass280.91
IUPAC Namemethyl N-(5-bromo-4-nitro-1,3-thiazol-2-yl)carbamate
SMILESCOC(=O)Nc1nc([N+](=O)[O-])c(Br)s1
InChIInChI=1S/C5H4BrN3O4S/c1-13-5(10)8-4-7-3(9(11)12)2(6)14-4/h1H3,(H,7,8,10)
InChIKeyWHUPKMSEIPSRHR-UHFFFAOYSA-N
XLogP1.99
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.08
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 methyl N-(5-bromo-4-nitro-1,3-thiazol-2-yl)carbamate?
The IUPAC name of methyl N-(5-bromo-4-nitro-1,3-thiazol-2-yl)carbamate (CID 141454020) is methyl N-(5-bromo-4-nitro-1,3-thiazol-2-yl)carbamate.
What is the SMILES notation for methyl N-(5-bromo-4-nitro-1,3-thiazol-2-yl)carbamate?
The canonical SMILES for methyl N-(5-bromo-4-nitro-1,3-thiazol-2-yl)carbamate is COC(=O)Nc1nc([N+](=O)[O-])c(Br)s1.
What is the InChIKey of methyl N-(5-bromo-4-nitro-1,3-thiazol-2-yl)carbamate?
The InChIKey is WHUPKMSEIPSRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrN3O4S/c1-13-5(10)8-4-7-3(9(11)12)2(6)14-4/h1H3,(H,7,8,10).
What are the key properties of methyl N-(5-bromo-4-nitro-1,3-thiazol-2-yl)carbamate?
methyl N-(5-bromo-4-nitro-1,3-thiazol-2-yl)carbamate has a molecular weight of 282.08 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(5-bromo-4-nitro-1,3-thiazol-2-yl)carbamate is sourced from PubChem (CID 141454020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).