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

C21H18Cl2FN3O2S — CID 58006841

IUPAC(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
SMILESCC(C)C1=C(C(=O)O)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21
InChIInChI=1S/C21H18Cl2FN3O2S/c1-10(2)16-17(19(28)29)30-20-26-21(3,12-5-7-15(23)25-9-12)18(27(16)20)11-4-6-13(22)14(24)8-11/h4-10,18H,1-3H3,(H,28,29)/t18-,21+/m1/s1
InChIKeyNADKLNNFCHEWSC-NQIIRXRSSA-N
MW466.37 g/mol
LogP5.85
Rot. Bonds4

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

(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid (PubChem CID 58006841) has the molecular formula C21H18Cl2FN3O2S and a molecular weight of 466.37 g/mol. Its IUPAC name is (5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[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)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
PubChem CID58006841
Molecular FormulaC21H18Cl2FN3O2S
Molecular Weight466.37 g/mol
Exact Mass465.05
IUPAC Name(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
SMILESCC(C)C1=C(C(=O)O)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21
InChIInChI=1S/C21H18Cl2FN3O2S/c1-10(2)16-17(19(28)29)30-20-26-21(3,12-5-7-15(23)25-9-12)18(27(16)20)11-4-6-13(22)14(24)8-11/h4-10,18H,1-3H3,(H,28,29)/t18-,21+/m1/s1
InChIKeyNADKLNNFCHEWSC-NQIIRXRSSA-N
XLogP5.85
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.37
LogP ≤ 55.85
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)-6-methyl-3-propan-2-yl-5H-imidazo[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)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid (CID 58006841) is (5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[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)-6-methyl-3-propan-2-yl-5H-imidazo[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)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid is CC(C)C1=C(C(=O)O)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21.
What is the InChIKey of (5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
The InChIKey is NADKLNNFCHEWSC-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H18Cl2FN3O2S/c1-10(2)16-17(19(28)29)30-20-26-21(3,12-5-7-15(23)25-9-12)18(27(16)20)11-4-6-13(22)14(24)8-11/h4-10,18H,1-3H3,(H,28,29)/t18-,21+/m1/s1.
What are the key properties of (5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid has a molecular weight of 466.37 g/mol, XLogP of 5.85, 4 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)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid is sourced from PubChem (CID 58006841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).