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

C24H24Cl2FN3O2S — CID 87252874

IUPAC(5R,6S)-5-(4-chloro-5-fluoro-2-methylphenyl)-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(c2cc(F)c(Cl)cc2C)N2C(=N[C@@]1(C)c1ccc(Cl)nc1)SC(C(=O)O)=C2C(C)C
InChIInChI=1S/C24H24Cl2FN3O2S/c1-6-24(15-10-17(27)16(25)9-13(15)4)23(5,14-7-8-18(26)28-11-14)29-22-30(24)19(12(2)3)20(33-22)21(31)32/h7-12H,6H2,1-5H3,(H,31,32)/t23-,24+/m0/s1
InChIKeyWRYHGBXFLDVVLW-BJKOFHAPSA-N
MW508.45 g/mol
LogP6.73
Rot. Bonds5

About (5R,6S)-5-(4-chloro-5-fluoro-2-methylphenyl)-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-5-fluoro-2-methylphenyl)-6-(6-chloro-3-pyridinyl)-5-ethyl-6-methyl-3-propan-2-ylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid (PubChem CID 87252874) has the molecular formula C24H24Cl2FN3O2S and a molecular weight of 508.45 g/mol. Its IUPAC name is (5R,6S)-5-(4-chloro-5-fluoro-2-methylphenyl)-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-5-fluoro-2-methylphenyl)-6-(6-chloro-3-pyridinyl)-5-ethyl-6-methyl-3-propan-2-ylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
PubChem CID87252874
Molecular FormulaC24H24Cl2FN3O2S
Molecular Weight508.45 g/mol
Exact Mass507.10
IUPAC Name(5R,6S)-5-(4-chloro-5-fluoro-2-methylphenyl)-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(c2cc(F)c(Cl)cc2C)N2C(=N[C@@]1(C)c1ccc(Cl)nc1)SC(C(=O)O)=C2C(C)C
InChIInChI=1S/C24H24Cl2FN3O2S/c1-6-24(15-10-17(27)16(25)9-13(15)4)23(5,14-7-8-18(26)28-11-14)29-22-30(24)19(12(2)3)20(33-22)21(31)32/h7-12H,6H2,1-5H3,(H,31,32)/t23-,24+/m0/s1
InChIKeyWRYHGBXFLDVVLW-BJKOFHAPSA-N
XLogP6.73
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 56.73
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-5-fluoro-2-methylphenyl)-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-5-fluoro-2-methylphenyl)-6-(6-chloro-3-pyridinyl)-5-ethyl-6-methyl-3-propan-2-ylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid (CID 87252874) is (5R,6S)-5-(4-chloro-5-fluoro-2-methylphenyl)-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-5-fluoro-2-methylphenyl)-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-5-fluoro-2-methylphenyl)-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(c2cc(F)c(Cl)cc2C)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-5-fluoro-2-methylphenyl)-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 WRYHGBXFLDVVLW-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H24Cl2FN3O2S/c1-6-24(15-10-17(27)16(25)9-13(15)4)23(5,14-7-8-18(26)28-11-14)29-22-30(24)19(12(2)3)20(33-22)21(31)32/h7-12H,6H2,1-5H3,(H,31,32)/t23-,24+/m0/s1.
What are the key properties of (5R,6S)-5-(4-chloro-5-fluoro-2-methylphenyl)-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-5-fluoro-2-methylphenyl)-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 508.45 g/mol, XLogP of 6.73, 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-5-fluoro-2-methylphenyl)-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 87252874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).