[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone

C28H31Cl2N3O2S — CID 58006818

IUPAC[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1CCCN1C(=O)C1=C(C(C)C)N2C(=NC(C)(c3ccc(Cl)cc3)C2c2ccc(Cl)cc2)S1
InChIInChI=1S/C28H31Cl2N3O2S/c1-17(2)23-24(26(34)32-15-5-6-22(32)16-35-4)36-27-31-28(3,19-9-13-21(30)14-10-19)25(33(23)27)18-7-11-20(29)12-8-18/h7-14,17,22,25H,5-6,15-16H2,1-4H3/t22-,25?,28?/m0/s1
InChIKeyQGTIVUQBWVBLMM-JFVBXUPHSA-N
MW544.55 g/mol
LogP6.87
Rot. Bonds6

About [5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone

[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 58006818) has the molecular formula C28H31Cl2N3O2S and a molecular weight of 544.55 g/mol. Its IUPAC name is [5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID58006818
Molecular FormulaC28H31Cl2N3O2S
Molecular Weight544.55 g/mol
Exact Mass543.15
IUPAC Name[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1CCCN1C(=O)C1=C(C(C)C)N2C(=NC(C)(c3ccc(Cl)cc3)C2c2ccc(Cl)cc2)S1
InChIInChI=1S/C28H31Cl2N3O2S/c1-17(2)23-24(26(34)32-15-5-6-22(32)16-35-4)36-27-31-28(3,19-9-13-21(30)14-10-19)25(33(23)27)18-7-11-20(29)12-8-18/h7-14,17,22,25H,5-6,15-16H2,1-4H3/t22-,25?,28?/m0/s1
InChIKeyQGTIVUQBWVBLMM-JFVBXUPHSA-N
XLogP6.87
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 58006818) is [5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone is COC[C@@H]1CCCN1C(=O)C1=C(C(C)C)N2C(=NC(C)(c3ccc(Cl)cc3)C2c2ccc(Cl)cc2)S1.
What is the InChIKey of [5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is QGTIVUQBWVBLMM-JFVBXUPHSA-N. The full InChI is InChI=1S/C28H31Cl2N3O2S/c1-17(2)23-24(26(34)32-15-5-6-22(32)16-35-4)36-27-31-28(3,19-9-13-21(30)14-10-19)25(33(23)27)18-7-11-20(29)12-8-18/h7-14,17,22,25H,5-6,15-16H2,1-4H3/t22-,25?,28?/m0/s1.
What are the key properties of [5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 544.55 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 58006818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).