6-(2,4-dichloro-5-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid

C13H7Cl2FN2O2S — CID 81495404

IUPAC6-(2,4-dichloro-5-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(-c3cc(F)c(Cl)cc3Cl)cn12
InChIInChI=1S/C13H7Cl2FN2O2S/c1-5-11(12(19)20)21-13-17-10(4-18(5)13)6-2-9(16)8(15)3-7(6)14/h2-4H,1H3,(H,19,20)
InChIKeyLDVNZZXSRUZKQK-UHFFFAOYSA-N
MW345.18 g/mol
LogP4.52
Rot. Bonds2

About 6-(2,4-dichloro-5-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid

6-(2,4-dichloro-5-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid (PubChem CID 81495404) has the molecular formula C13H7Cl2FN2O2S and a molecular weight of 345.18 g/mol. Its IUPAC name is 6-(2,4-dichloro-5-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid.

Molecular Properties

Compound Name6-(2,4-dichloro-5-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
PubChem CID81495404
Molecular FormulaC13H7Cl2FN2O2S
Molecular Weight345.18 g/mol
Exact Mass343.96
IUPAC Name6-(2,4-dichloro-5-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(-c3cc(F)c(Cl)cc3Cl)cn12
InChIInChI=1S/C13H7Cl2FN2O2S/c1-5-11(12(19)20)21-13-17-10(4-18(5)13)6-2-9(16)8(15)3-7(6)14/h2-4H,1H3,(H,19,20)
InChIKeyLDVNZZXSRUZKQK-UHFFFAOYSA-N
XLogP4.52
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichloro-5-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
The IUPAC name of 6-(2,4-dichloro-5-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid (CID 81495404) is 6-(2,4-dichloro-5-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid.
What is the SMILES notation for 6-(2,4-dichloro-5-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
The canonical SMILES for 6-(2,4-dichloro-5-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid is Cc1c(C(=O)O)sc2nc(-c3cc(F)c(Cl)cc3Cl)cn12.
What is the InChIKey of 6-(2,4-dichloro-5-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
The InChIKey is LDVNZZXSRUZKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2FN2O2S/c1-5-11(12(19)20)21-13-17-10(4-18(5)13)6-2-9(16)8(15)3-7(6)14/h2-4H,1H3,(H,19,20).
What are the key properties of 6-(2,4-dichloro-5-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
6-(2,4-dichloro-5-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid has a molecular weight of 345.18 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichloro-5-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid is sourced from PubChem (CID 81495404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).