(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-5-ethyl-6-methyl-3-propan-2-ylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid

C23H22Cl2FN3O2S — CID 87252732

IUPAC(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-5-ethyl-6-methyl-3-propan-2-ylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
SMILESCC[C@]1(c2ccc(Cl)c(F)c2)N2C(=N[C@@]1(C)c1ccc(Cl)nc1)SC(C(=O)O)=C2C(C)C
InChIInChI=1S/C23H22Cl2FN3O2S/c1-5-23(13-6-8-15(24)16(26)10-13)22(4,14-7-9-17(25)27-11-14)28-21-29(23)18(12(2)3)19(32-21)20(30)31/h6-12H,5H2,1-4H3,(H,30,31)/t22-,23+/m0/s1
InChIKeyRQFDULNTMWRYQL-XZOQPEGZSA-N
MW494.42 g/mol
LogP6.42
Rot. Bonds5

About (5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-5-ethyl-6-methyl-3-propan-2-ylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid

(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-5-ethyl-6-methyl-3-propan-2-ylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid (PubChem CID 87252732) has the molecular formula C23H22Cl2FN3O2S and a molecular weight of 494.42 g/mol. Its IUPAC name is (5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-5-ethyl-6-methyl-3-propan-2-ylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-5-ethyl-6-methyl-3-propan-2-ylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
PubChem CID87252732
Molecular FormulaC23H22Cl2FN3O2S
Molecular Weight494.42 g/mol
Exact Mass493.08
IUPAC Name(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-5-ethyl-6-methyl-3-propan-2-ylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
SMILESCC[C@]1(c2ccc(Cl)c(F)c2)N2C(=N[C@@]1(C)c1ccc(Cl)nc1)SC(C(=O)O)=C2C(C)C
InChIInChI=1S/C23H22Cl2FN3O2S/c1-5-23(13-6-8-15(24)16(26)10-13)22(4,14-7-9-17(25)27-11-14)28-21-29(23)18(12(2)3)19(32-21)20(30)31/h6-12H,5H2,1-4H3,(H,30,31)/t22-,23+/m0/s1
InChIKeyRQFDULNTMWRYQL-XZOQPEGZSA-N
XLogP6.42
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.42
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-5-ethyl-6-methyl-3-propan-2-ylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
The IUPAC name of (5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-5-ethyl-6-methyl-3-propan-2-ylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid (CID 87252732) is (5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-5-ethyl-6-methyl-3-propan-2-ylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-5-ethyl-6-methyl-3-propan-2-ylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
The canonical SMILES for (5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-5-ethyl-6-methyl-3-propan-2-ylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid is CC[C@]1(c2ccc(Cl)c(F)c2)N2C(=N[C@@]1(C)c1ccc(Cl)nc1)SC(C(=O)O)=C2C(C)C.
What is the InChIKey of (5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-5-ethyl-6-methyl-3-propan-2-ylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
The InChIKey is RQFDULNTMWRYQL-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H22Cl2FN3O2S/c1-5-23(13-6-8-15(24)16(26)10-13)22(4,14-7-9-17(25)27-11-14)28-21-29(23)18(12(2)3)19(32-21)20(30)31/h6-12H,5H2,1-4H3,(H,30,31)/t22-,23+/m0/s1.
What are the key properties of (5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-5-ethyl-6-methyl-3-propan-2-ylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-5-ethyl-6-methyl-3-propan-2-ylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid has a molecular weight of 494.42 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-5-ethyl-6-methyl-3-propan-2-ylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid is sourced from PubChem (CID 87252732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).