2-(2-chloro-4-methyl-1,3-thiazol-5-yl)ethyl benzoate

C13H12ClNO2S — CID 154372833

IUPAC2-(2-chloro-4-methyl-1,3-thiazol-5-yl)ethyl benzoate
SMILESCc1nc(Cl)sc1CCOC(=O)c1ccccc1
InChIInChI=1S/C13H12ClNO2S/c1-9-11(18-13(14)15-9)7-8-17-12(16)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyROWSSOUFYQXUSM-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.50
Rot. Bonds4

About 2-(2-chloro-4-methyl-1,3-thiazol-5-yl)ethyl benzoate

2-(2-chloro-4-methyl-1,3-thiazol-5-yl)ethyl benzoate (PubChem CID 154372833) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is 2-(2-chloro-4-methyl-1,3-thiazol-5-yl)ethyl benzoate.

Molecular Properties

Compound Name2-(2-chloro-4-methyl-1,3-thiazol-5-yl)ethyl benzoate
PubChem CID154372833
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Name2-(2-chloro-4-methyl-1,3-thiazol-5-yl)ethyl benzoate
SMILESCc1nc(Cl)sc1CCOC(=O)c1ccccc1
InChIInChI=1S/C13H12ClNO2S/c1-9-11(18-13(14)15-9)7-8-17-12(16)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyROWSSOUFYQXUSM-UHFFFAOYSA-N
XLogP3.50
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzoyloxyethyl benzoate;ethene
CID 67969171
azane;2-methoxyethyl benzoate
CID 174560204
2-benzoyloxyethyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 43056538
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
4-trimethylsilylbut-3-ynyl benzoate
CID 15214161
butyl benzoate;dihydrochloride
CID 141031125
2-[2-(chloromethyl)phenyl]ethyl benzoate
CID 2794926
chloroethane;ethyl benzoate
CID 91175503
2-cyanatoethyl benzoate
CID 126625512
CID 158970570
CID 158970570
3-[difluoro(methyl)silyl]propyl benzoate
CID 174136195

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methyl-1,3-thiazol-5-yl)ethyl benzoate?
The IUPAC name of 2-(2-chloro-4-methyl-1,3-thiazol-5-yl)ethyl benzoate (CID 154372833) is 2-(2-chloro-4-methyl-1,3-thiazol-5-yl)ethyl benzoate.
What is the SMILES notation for 2-(2-chloro-4-methyl-1,3-thiazol-5-yl)ethyl benzoate?
The canonical SMILES for 2-(2-chloro-4-methyl-1,3-thiazol-5-yl)ethyl benzoate is Cc1nc(Cl)sc1CCOC(=O)c1ccccc1.
What is the InChIKey of 2-(2-chloro-4-methyl-1,3-thiazol-5-yl)ethyl benzoate?
The InChIKey is ROWSSOUFYQXUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c1-9-11(18-13(14)15-9)7-8-17-12(16)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 2-(2-chloro-4-methyl-1,3-thiazol-5-yl)ethyl benzoate?
2-(2-chloro-4-methyl-1,3-thiazol-5-yl)ethyl benzoate has a molecular weight of 281.76 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methyl-1,3-thiazol-5-yl)ethyl benzoate is sourced from PubChem (CID 154372833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).