[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C27H30Cl2N4O2S — CID 44608507

IUPAC[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCC(C)C1=C(C(=O)N2CCN(CCO)CC2)SC2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C27H30Cl2N4O2S/c1-17(2)23-25(26(35)32-13-11-31(12-14-32)15-16-34)36-27-30-22(18-3-7-20(28)8-4-18)24(33(23)27)19-5-9-21(29)10-6-19/h3-10,17,22,24,34H,11-16H2,1-2H3/t22-,24+/m0/s1
InChIKeyCGIRGTGKVJBXLP-LADGPHEKSA-N
MW545.54 g/mol
LogP5.20
Rot. Bonds6

About [(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 44608507) has the molecular formula C27H30Cl2N4O2S and a molecular weight of 545.54 g/mol. Its IUPAC name is [(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID44608507
Molecular FormulaC27H30Cl2N4O2S
Molecular Weight545.54 g/mol
Exact Mass544.15
IUPAC Name[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCC(C)C1=C(C(=O)N2CCN(CCO)CC2)SC2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C27H30Cl2N4O2S/c1-17(2)23-25(26(35)32-13-11-31(12-14-32)15-16-34)36-27-30-22(18-3-7-20(28)8-4-18)24(33(23)27)19-5-9-21(29)10-6-19/h3-10,17,22,24,34H,11-16H2,1-2H3/t22-,24+/m0/s1
InChIKeyCGIRGTGKVJBXLP-LADGPHEKSA-N
XLogP5.20
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.54
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 44608507) is [(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is CC(C)C1=C(C(=O)N2CCN(CCO)CC2)SC2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21.
What is the InChIKey of [(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is CGIRGTGKVJBXLP-LADGPHEKSA-N. The full InChI is InChI=1S/C27H30Cl2N4O2S/c1-17(2)23-25(26(35)32-13-11-31(12-14-32)15-16-34)36-27-30-22(18-3-7-20(28)8-4-18)24(33(23)27)19-5-9-21(29)10-6-19/h3-10,17,22,24,34H,11-16H2,1-2H3/t22-,24+/m0/s1.
What are the key properties of [(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 545.54 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 44608507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).