2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid

C14H7BrClNO2S2 — CID 102842182

IUPAC2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(-c2cc(Br)c(Cl)s2)nc1-c1ccccc1
InChIInChI=1S/C14H7BrClNO2S2/c15-8-6-9(20-12(8)16)13-17-10(11(21-13)14(18)19)7-4-2-1-3-5-7/h1-6H,(H,18,19)
InChIKeyJUVOFZWPLKSHRU-UHFFFAOYSA-N
MW400.71 g/mol
LogP5.65
Rot. Bonds3

About 2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid

2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid (PubChem CID 102842182) has the molecular formula C14H7BrClNO2S2 and a molecular weight of 400.71 g/mol. Its IUPAC name is 2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid
PubChem CID102842182
Molecular FormulaC14H7BrClNO2S2
Molecular Weight400.71 g/mol
Exact Mass398.88
IUPAC Name2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(-c2cc(Br)c(Cl)s2)nc1-c1ccccc1
InChIInChI=1S/C14H7BrClNO2S2/c15-8-6-9(20-12(8)16)13-17-10(11(21-13)14(18)19)7-4-2-1-3-5-7/h1-6H,(H,18,19)
InChIKeyJUVOFZWPLKSHRU-UHFFFAOYSA-N
XLogP5.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.71
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid (CID 102842182) is 2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(-c2cc(Br)c(Cl)s2)nc1-c1ccccc1.
What is the InChIKey of 2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is JUVOFZWPLKSHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrClNO2S2/c15-8-6-9(20-12(8)16)13-17-10(11(21-13)14(18)19)7-4-2-1-3-5-7/h1-6H,(H,18,19).
What are the key properties of 2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid?
2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 400.71 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 102842182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).