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

C28H28ClF2N3O3S — CID 67058340

IUPAC(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carboxylic acid
SMILESCC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)O)SC2=N[C@@](C)(c3ccc(F)cc3)[C@@H](c3ccc(Cl)c(F)c3)N21
InChIInChI=1S/C28H28ClF2N3O3S/c1-14(2)22-23(25(35)33-15(3)5-12-21(33)26(36)37)38-27-32-28(4,17-7-9-18(30)10-8-17)24(34(22)27)16-6-11-19(29)20(31)13-16/h6-11,13-15,21,24H,5,12H2,1-4H3,(H,36,37)/t15-,21+,24-,28+/m1/s1
InChIKeyABOHFTICRXPMBC-LSCCNYSCSA-N
MW560.07 g/mol
LogP6.32
Rot. Bonds5

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

(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carboxylic acid (PubChem CID 67058340) has the molecular formula C28H28ClF2N3O3S and a molecular weight of 560.07 g/mol. Its IUPAC name is (2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carboxylic acid
PubChem CID67058340
Molecular FormulaC28H28ClF2N3O3S
Molecular Weight560.07 g/mol
Exact Mass559.15
IUPAC Name(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carboxylic acid
SMILESCC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)O)SC2=N[C@@](C)(c3ccc(F)cc3)[C@@H](c3ccc(Cl)c(F)c3)N21
InChIInChI=1S/C28H28ClF2N3O3S/c1-14(2)22-23(25(35)33-15(3)5-12-21(33)26(36)37)38-27-32-28(4,17-7-9-18(30)10-8-17)24(34(22)27)16-6-11-19(29)20(31)13-16/h6-11,13-15,21,24H,5,12H2,1-4H3,(H,36,37)/t15-,21+,24-,28+/m1/s1
InChIKeyABOHFTICRXPMBC-LSCCNYSCSA-N
XLogP6.32
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.07
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S,5R)-1-[(5R,6S)-5-(3-chloro-4-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carboxylic acid
CID 87252674
[(2R,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
CID 67058383
[(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-methoxyphenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
CID 67058457
[(2R,5R)-1-[(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-carbonyl]-5-ethylpyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone
CID 87252857
(2S,5S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-cyanopyrrolidine-2-carboxylic acid
CID 58007044
[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
CID 44596000
1-[(6S)-7-[(2S,5S)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone
CID 87252683
1-[(6S)-7-[(2R,5S)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone
CID 87252686
[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone
CID 72734404
[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-3-[cyclopropyl(methyl)amino]pyrrolidin-1-yl]methanone
CID 58006924
[(2R,4R)-1-[(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-carbonyl]-4-fluoropyrrolidin-2-yl]-[(6R)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone
CID 87395648
[(2R,4R)-1-[(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-carbonyl]-4-fluoropyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone
CID 89451765

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carboxylic acid (CID 67058340) is (2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carboxylic acid is CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)O)SC2=N[C@@](C)(c3ccc(F)cc3)[C@@H](c3ccc(Cl)c(F)c3)N21.
What is the InChIKey of (2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carboxylic acid?
The InChIKey is ABOHFTICRXPMBC-LSCCNYSCSA-N. The full InChI is InChI=1S/C28H28ClF2N3O3S/c1-14(2)22-23(25(35)33-15(3)5-12-21(33)26(36)37)38-27-32-28(4,17-7-9-18(30)10-8-17)24(34(22)27)16-6-11-19(29)20(31)13-16/h6-11,13-15,21,24H,5,12H2,1-4H3,(H,36,37)/t15-,21+,24-,28+/m1/s1.
What are the key properties of (2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carboxylic acid?
(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carboxylic acid has a molecular weight of 560.07 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67058340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).