(5-bromo-4-cyano-1,3-thiazol-2-yl)carbamic acid

C5H2BrN3O2S — CID 87648695

IUPAC(5-bromo-4-cyano-1,3-thiazol-2-yl)carbamic acid
SMILESN#Cc1nc(NC(=O)O)sc1Br
InChIInChI=1S/C5H2BrN3O2S/c6-3-2(1-7)8-4(12-3)9-5(10)11/h(H,8,9)(H,10,11)
InChIKeyJJOAZYXJFBGLJH-UHFFFAOYSA-N
MW248.06 g/mol
LogP1.87
Rot. Bonds1

About (5-bromo-4-cyano-1,3-thiazol-2-yl)carbamic acid

(5-bromo-4-cyano-1,3-thiazol-2-yl)carbamic acid (PubChem CID 87648695) has the molecular formula C5H2BrN3O2S and a molecular weight of 248.06 g/mol. Its IUPAC name is (5-bromo-4-cyano-1,3-thiazol-2-yl)carbamic acid.

Molecular Properties

Compound Name(5-bromo-4-cyano-1,3-thiazol-2-yl)carbamic acid
PubChem CID87648695
Molecular FormulaC5H2BrN3O2S
Molecular Weight248.06 g/mol
Exact Mass246.91
IUPAC Name(5-bromo-4-cyano-1,3-thiazol-2-yl)carbamic acid
SMILESN#Cc1nc(NC(=O)O)sc1Br
InChIInChI=1S/C5H2BrN3O2S/c6-3-2(1-7)8-4(12-3)9-5(10)11/h(H,8,9)(H,10,11)
InChIKeyJJOAZYXJFBGLJH-UHFFFAOYSA-N
XLogP1.87
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.06
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl (5-bromo-4-cyanothiazol-2-YL)carbamate
CID 45117848
(5-Bromo-4-methyl-1,3-thiazol-2-yl)carbamic acid
CID 118109143
methyl N-(5-bromo-4-methyl-1,3-thiazol-2-yl)carbamate
CID 176895633

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-cyano-1,3-thiazol-2-yl)carbamic acid?
The IUPAC name of (5-bromo-4-cyano-1,3-thiazol-2-yl)carbamic acid (CID 87648695) is (5-bromo-4-cyano-1,3-thiazol-2-yl)carbamic acid.
What is the SMILES notation for (5-bromo-4-cyano-1,3-thiazol-2-yl)carbamic acid?
The canonical SMILES for (5-bromo-4-cyano-1,3-thiazol-2-yl)carbamic acid is N#Cc1nc(NC(=O)O)sc1Br.
What is the InChIKey of (5-bromo-4-cyano-1,3-thiazol-2-yl)carbamic acid?
The InChIKey is JJOAZYXJFBGLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2BrN3O2S/c6-3-2(1-7)8-4(12-3)9-5(10)11/h(H,8,9)(H,10,11).
What are the key properties of (5-bromo-4-cyano-1,3-thiazol-2-yl)carbamic acid?
(5-bromo-4-cyano-1,3-thiazol-2-yl)carbamic acid has a molecular weight of 248.06 g/mol, XLogP of 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-cyano-1,3-thiazol-2-yl)carbamic acid is sourced from PubChem (CID 87648695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).