(4-bromo-2-cyanophenyl)methyl 1,3-thiazole-2-carboxylate

C12H7BrN2O2S — CID 167850557

IUPAC(4-bromo-2-cyanophenyl)methyl 1,3-thiazole-2-carboxylate
SMILESN#Cc1cc(Br)ccc1COC(=O)c1nccs1
InChIInChI=1S/C12H7BrN2O2S/c13-10-2-1-8(9(5-10)6-14)7-17-12(16)11-15-3-4-18-11/h1-5H,7H2
InChIKeyXFADMZNGAXEMAW-UHFFFAOYSA-N
MW323.17 g/mol
LogP3.13
Rot. Bonds3

About (4-bromo-2-cyanophenyl)methyl 1,3-thiazole-2-carboxylate

(4-bromo-2-cyanophenyl)methyl 1,3-thiazole-2-carboxylate (PubChem CID 167850557) has the molecular formula C12H7BrN2O2S and a molecular weight of 323.17 g/mol. Its IUPAC name is (4-bromo-2-cyanophenyl)methyl 1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-cyanophenyl)methyl 1,3-thiazole-2-carboxylate
PubChem CID167850557
Molecular FormulaC12H7BrN2O2S
Molecular Weight323.17 g/mol
Exact Mass321.94
IUPAC Name(4-bromo-2-cyanophenyl)methyl 1,3-thiazole-2-carboxylate
SMILESN#Cc1cc(Br)ccc1COC(=O)c1nccs1
InChIInChI=1S/C12H7BrN2O2S/c13-10-2-1-8(9(5-10)6-14)7-17-12(16)11-15-3-4-18-11/h1-5H,7H2
InChIKeyXFADMZNGAXEMAW-UHFFFAOYSA-N
XLogP3.13
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-cyanophenyl)methyl 1,3-thiazole-2-carboxylate?
The IUPAC name of (4-bromo-2-cyanophenyl)methyl 1,3-thiazole-2-carboxylate (CID 167850557) is (4-bromo-2-cyanophenyl)methyl 1,3-thiazole-2-carboxylate.
What is the SMILES notation for (4-bromo-2-cyanophenyl)methyl 1,3-thiazole-2-carboxylate?
The canonical SMILES for (4-bromo-2-cyanophenyl)methyl 1,3-thiazole-2-carboxylate is N#Cc1cc(Br)ccc1COC(=O)c1nccs1.
What is the InChIKey of (4-bromo-2-cyanophenyl)methyl 1,3-thiazole-2-carboxylate?
The InChIKey is XFADMZNGAXEMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2O2S/c13-10-2-1-8(9(5-10)6-14)7-17-12(16)11-15-3-4-18-11/h1-5H,7H2.
What are the key properties of (4-bromo-2-cyanophenyl)methyl 1,3-thiazole-2-carboxylate?
(4-bromo-2-cyanophenyl)methyl 1,3-thiazole-2-carboxylate has a molecular weight of 323.17 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-cyanophenyl)methyl 1,3-thiazole-2-carboxylate is sourced from PubChem (CID 167850557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).