[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-bromo-4-fluorobenzoate

C18H13BrFNO3S — CID 27751529

IUPAC[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-bromo-4-fluorobenzoate
SMILESCOc1ccccc1-c1nc(COC(=O)c2ccc(F)cc2Br)cs1
InChIInChI=1S/C18H13BrFNO3S/c1-23-16-5-3-2-4-14(16)17-21-12(10-25-17)9-24-18(22)13-7-6-11(20)8-15(13)19/h2-8,10H,9H2,1H3
InChIKeyLYSSPDXBTBWINJ-UHFFFAOYSA-N
MW422.28 g/mol
LogP5.08
Rot. Bonds5

About [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-bromo-4-fluorobenzoate

[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-bromo-4-fluorobenzoate (PubChem CID 27751529) has the molecular formula C18H13BrFNO3S and a molecular weight of 422.28 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-bromo-4-fluorobenzoate
PubChem CID27751529
Molecular FormulaC18H13BrFNO3S
Molecular Weight422.28 g/mol
Exact Mass420.98
IUPAC Name[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-bromo-4-fluorobenzoate
SMILESCOc1ccccc1-c1nc(COC(=O)c2ccc(F)cc2Br)cs1
InChIInChI=1S/C18H13BrFNO3S/c1-23-16-5-3-2-4-14(16)17-21-12(10-25-17)9-24-18(22)13-7-6-11(20)8-15(13)19/h2-8,10H,9H2,1H3
InChIKeyLYSSPDXBTBWINJ-UHFFFAOYSA-N
XLogP5.08
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.28
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate
CID 16523884
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-bromobenzoate
CID 16539995
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trimethoxybenzoate
CID 16522456
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethoxybenzoate
CID 16523605
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate
CID 16523986
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methoxybenzoate
CID 16522229
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-fluoro-2-methoxybenzoate
CID 31221439
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate
CID 8611531
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chloropyridine-4-carboxylate
CID 38230614
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
CID 7775955
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)-5-nitrobenzoate
CID 39951684
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate
CID 16612092

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-bromo-4-fluorobenzoate?
The IUPAC name of [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-bromo-4-fluorobenzoate (CID 27751529) is [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-bromo-4-fluorobenzoate?
The canonical SMILES for [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-bromo-4-fluorobenzoate is COc1ccccc1-c1nc(COC(=O)c2ccc(F)cc2Br)cs1.
What is the InChIKey of [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-bromo-4-fluorobenzoate?
The InChIKey is LYSSPDXBTBWINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFNO3S/c1-23-16-5-3-2-4-14(16)17-21-12(10-25-17)9-24-18(22)13-7-6-11(20)8-15(13)19/h2-8,10H,9H2,1H3.
What are the key properties of [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-bromo-4-fluorobenzoate?
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-bromo-4-fluorobenzoate has a molecular weight of 422.28 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 27751529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).