(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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Related Compounds

5-bromo-2-(hydroxymethyl)benzonitrile
CID 91883254
3-(4-bromo-2-cyanophenyl)propyl acetate
CID 22503381
5-bromo-2-(sulfanylmethyl)benzonitrile
CID 91874411
(5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate
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5-bromo-2-(methylsulfonylmethyl)benzonitrile
CID 130559972
(4-bromo-2-fluorophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
CID 66119517
tert-butyl N-[(4-bromo-2-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
CID 144863027
(2-cyanophenyl)methyl 2-amino-5-chlorobenzoate
CID 60643327
(2-cyanophenyl)methyl 2-amino-5-methylbenzoate
CID 60768737
(4-chloro-2-cyanophenyl)methyl 3-methylimidazo[4,5-b]pyridine-6-carboxylate
CID 167766080
5-[(4-bromo-2-cyanophenoxy)methyl]thiophene-2-carboxylic acid
CID 83146121
2-amino-4-bromo-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 79723692

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).