2-[2-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid

C18H13BrFNO2S — CID 46229761

IUPAC2-[2-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(Cc2ccccc2Br)nc1-c1ccc(F)cc1
InChIInChI=1S/C18H13BrFNO2S/c19-14-4-2-1-3-12(14)9-16-21-18(15(24-16)10-17(22)23)11-5-7-13(20)8-6-11/h1-8H,9-10H2,(H,22,23)
InChIKeyUKHILQXQALHBSK-UHFFFAOYSA-N
MW406.28 g/mol
LogP4.93
Rot. Bonds5

About 2-[2-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid

2-[2-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 46229761) has the molecular formula C18H13BrFNO2S and a molecular weight of 406.28 g/mol. Its IUPAC name is 2-[2-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID46229761
Molecular FormulaC18H13BrFNO2S
Molecular Weight406.28 g/mol
Exact Mass404.98
IUPAC Name2-[2-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(Cc2ccccc2Br)nc1-c1ccc(F)cc1
InChIInChI=1S/C18H13BrFNO2S/c19-14-4-2-1-3-12(14)9-16-21-18(15(24-16)10-17(22)23)11-5-7-13(20)8-6-11/h1-8H,9-10H2,(H,22,23)
InChIKeyUKHILQXQALHBSK-UHFFFAOYSA-N
XLogP4.93
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-Diphenyl-1,3-thiazol-5-yl)acetic acid
CID 2763923
2-(2-Benzhydryl-4-phenylthiazol-5-yl)acetic acid
CID 46230226
5-Thiazoleacetic acid, 2-methyl-4-phenyl-
CID 214800
2-(2-(1,1-Diphenylethyl)-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 46880900
2-(2-(Bis(4-fluorophenyl)methyl)-4-(3,4-difluorophenyl)thiazol-5-yl)acetic acid
CID 11496258
2-(2-Benzhydryl-4-(3,4-difluorophenyl)thiazol-5-yl)acetic acid
CID 11531874
2-(2-(Bis(4-fluorophenyl)methyl)-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 11568356
2-(2-Benzhydryl-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 11611100
2-(2-Benzhydryl-4-(3-fluorophenyl)thiazol-5-yl)acetic acid
CID 11611101
2-(2-((3,4-Difluorophenyl)(phenyl)methyl)-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 11626318
2-(2-(Bis(4-fluorophenyl)methyl)-4-(3-fluorophenyl)thiazol-5-yl)acetic acid
CID 11633547
2-(2-(Biphenyl-2-ylmethyl)-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 46229762

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid (CID 46229761) is 2-[2-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(Cc2ccccc2Br)nc1-c1ccc(F)cc1.
What is the InChIKey of 2-[2-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is UKHILQXQALHBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFNO2S/c19-14-4-2-1-3-12(14)9-16-21-18(15(24-16)10-17(22)23)11-5-7-13(20)8-6-11/h1-8H,9-10H2,(H,22,23).
What are the key properties of 2-[2-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 406.28 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-bromophenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46229761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).