(3-bromo-2-fluoro-5-methylphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate

C19H15BrFNO3S — CID 154874409

IUPAC(3-bromo-2-fluoro-5-methylphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(-c2ncc(C(=O)OCc3cc(C)cc(Br)c3F)s2)cc1
InChIInChI=1S/C19H15BrFNO3S/c1-11-7-13(17(21)15(20)8-11)10-25-19(23)16-9-22-18(26-16)12-3-5-14(24-2)6-4-12/h3-9H,10H2,1-2H3
InChIKeyMFQOITPMBWSUMJ-UHFFFAOYSA-N
MW436.30 g/mol
LogP5.39
Rot. Bonds5

About (3-bromo-2-fluoro-5-methylphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate

(3-bromo-2-fluoro-5-methylphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate (PubChem CID 154874409) has the molecular formula C19H15BrFNO3S and a molecular weight of 436.30 g/mol. Its IUPAC name is (3-bromo-2-fluoro-5-methylphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(3-bromo-2-fluoro-5-methylphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
PubChem CID154874409
Molecular FormulaC19H15BrFNO3S
Molecular Weight436.30 g/mol
Exact Mass434.99
IUPAC Name(3-bromo-2-fluoro-5-methylphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(-c2ncc(C(=O)OCc3cc(C)cc(Br)c3F)s2)cc1
InChIInChI=1S/C19H15BrFNO3S/c1-11-7-13(17(21)15(20)8-11)10-25-19(23)16-9-22-18(26-16)12-3-5-14(24-2)6-4-12/h3-9H,10H2,1-2H3
InChIKeyMFQOITPMBWSUMJ-UHFFFAOYSA-N
XLogP5.39
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.30
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

amino 2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
CID 141145829
2-(4-methoxyphenyl)-1,3-thiazole-5-carbohydrazide
CID 82424257
methyl 2-(4-bromo-3-methylphenyl)-1,3-thiazole-5-carboxylate
CID 80574021
methyl 2-(4-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 57362704
ethyl 2-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetate
CID 25247878
2-[[2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid
CID 119209553
N-(1-aminohexan-2-yl)-2-(4-methoxyphenyl)-1,3-thiazole-5-carboxamide
CID 119667279
N-benzyl-2-(4-methoxyphenyl)-1,3-thiazole-5-carboxamide
CID 117084347
N-(2-chloro-4-fluorophenyl)-2-(4-methoxyphenyl)-1,3-thiazole-5-carboxamide
CID 99812022
(2-bromophenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135775
(4-fluorophenyl)-[4-[2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]methanone
CID 139004966
6-[[2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]amino]hexanoic acid
CID 119220256

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-fluoro-5-methylphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of (3-bromo-2-fluoro-5-methylphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate (CID 154874409) is (3-bromo-2-fluoro-5-methylphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (3-bromo-2-fluoro-5-methylphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for (3-bromo-2-fluoro-5-methylphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate is COc1ccc(-c2ncc(C(=O)OCc3cc(C)cc(Br)c3F)s2)cc1.
What is the InChIKey of (3-bromo-2-fluoro-5-methylphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is MFQOITPMBWSUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFNO3S/c1-11-7-13(17(21)15(20)8-11)10-25-19(23)16-9-22-18(26-16)12-3-5-14(24-2)6-4-12/h3-9H,10H2,1-2H3.
What are the key properties of (3-bromo-2-fluoro-5-methylphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate?
(3-bromo-2-fluoro-5-methylphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 436.30 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-fluoro-5-methylphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 154874409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).