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

C22H20Cl2N2O2S — CID 58006971

IUPAC(5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-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)(c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C22H20Cl2N2O2S/c1-12(2)17-18(20(27)28)29-21-25-22(3,14-5-4-6-16(24)11-14)19(26(17)21)13-7-9-15(23)10-8-13/h4-12,19H,1-3H3,(H,27,28)/t19-,22+/m1/s1
InChIKeyKWJARDZVPSMKOF-KNQAVFIVSA-N
MW447.39 g/mol
LogP6.32
Rot. Bonds4

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

(5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid (PubChem CID 58006971) has the molecular formula C22H20Cl2N2O2S and a molecular weight of 447.39 g/mol. Its IUPAC name is (5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
PubChem CID58006971
Molecular FormulaC22H20Cl2N2O2S
Molecular Weight447.39 g/mol
Exact Mass446.06
IUPAC Name(5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-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)(c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C22H20Cl2N2O2S/c1-12(2)17-18(20(27)28)29-21-25-22(3,14-5-4-6-16(24)11-14)19(26(17)21)13-7-9-15(23)10-8-13/h4-12,19H,1-3H3,(H,27,28)/t19-,22+/m1/s1
InChIKeyKWJARDZVPSMKOF-KNQAVFIVSA-N
XLogP6.32
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid (CID 58006971) is (5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-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)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-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)(c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N21.
What is the InChIKey of (5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
The InChIKey is KWJARDZVPSMKOF-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H20Cl2N2O2S/c1-12(2)17-18(20(27)28)29-21-25-22(3,14-5-4-6-16(24)11-14)19(26(17)21)13-7-9-15(23)10-8-13/h4-12,19H,1-3H3,(H,27,28)/t19-,22+/m1/s1.
What are the key properties of (5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
(5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid has a molecular weight of 447.39 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid is sourced from PubChem (CID 58006971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).