3-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]benzoic acid

C14H8BrNO2S2 — CID 63540780

IUPAC3-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(-c3ccc(Br)s3)cs2)c1
InChIInChI=1S/C14H8BrNO2S2/c15-12-5-4-11(20-12)10-7-19-13(16-10)8-2-1-3-9(6-8)14(17)18/h1-7H,(H,17,18)
InChIKeyMFWYSHFRYHOSFK-UHFFFAOYSA-N
MW366.26 g/mol
LogP5.00
Rot. Bonds3

About 3-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]benzoic acid

3-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 63540780) has the molecular formula C14H8BrNO2S2 and a molecular weight of 366.26 g/mol. Its IUPAC name is 3-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID63540780
Molecular FormulaC14H8BrNO2S2
Molecular Weight366.26 g/mol
Exact Mass364.92
IUPAC Name3-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(-c3ccc(Br)s3)cs2)c1
InChIInChI=1S/C14H8BrNO2S2/c15-12-5-4-11(20-12)10-7-19-13(16-10)8-2-1-3-9(6-8)14(17)18/h1-7H,(H,17,18)
InChIKeyMFWYSHFRYHOSFK-UHFFFAOYSA-N
XLogP5.00
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid
CID 118075231
5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid
CID 63356153
4-(3-bromophenyl)-2-(5-bromothiophen-2-yl)-1,3-thiazole
CID 79838979
3-(4-cyclopropyl-1,3-thiazol-2-yl)benzoic acid
CID 63903085
5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 63355771
4-(3-carboxyphenyl)-1,3-thiazole-2-carboxylic acid
CID 18548742
2-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-1,3-thiazole
CID 46246000
4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63529998
3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid
CID 51115526
3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid
CID 71454260
3-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 47061910
3-[2-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid
CID 63152488

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 3-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]benzoic acid (CID 63540780) is 3-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]benzoic acid is O=C(O)c1cccc(-c2nc(-c3ccc(Br)s3)cs2)c1.
What is the InChIKey of 3-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is MFWYSHFRYHOSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO2S2/c15-12-5-4-11(20-12)10-7-19-13(16-10)8-2-1-3-9(6-8)14(17)18/h1-7H,(H,17,18).
What are the key properties of 3-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]benzoic acid?
3-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 366.26 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 63540780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).