tert-butyl (2S,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-methylpyrrolidine-2-carboxylate

C31H35Cl2FN4O3S — CID 58007335

IUPACtert-butyl (2S,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-methylpyrrolidine-2-carboxylate
SMILESCC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)OC(C)(C)C)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21
InChIInChI=1S/C31H35Cl2FN4O3S/c1-16(2)24-25(27(39)37-17(3)8-12-22(37)28(40)41-30(4,5)6)42-29-36-31(7,19-10-13-23(33)35-15-19)26(38(24)29)18-9-11-20(32)21(34)14-18/h9-11,13-17,22,26H,8,12H2,1-7H3/t17-,22+,26-,31+/m1/s1
InChIKeyOYTLKIAMFMIUFG-GCJASABKSA-N
MW633.62 g/mol
LogP7.49
Rot. Bonds5

About tert-butyl (2S,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-methylpyrrolidine-2-carboxylate

tert-butyl (2S,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-methylpyrrolidine-2-carboxylate (PubChem CID 58007335) has the molecular formula C31H35Cl2FN4O3S and a molecular weight of 633.62 g/mol. Its IUPAC name is tert-butyl (2S,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-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,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-methylpyrrolidine-2-carboxylate
PubChem CID58007335
Molecular FormulaC31H35Cl2FN4O3S
Molecular Weight633.62 g/mol
Exact Mass632.18
IUPAC Nametert-butyl (2S,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-methylpyrrolidine-2-carboxylate
SMILESCC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)OC(C)(C)C)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21
InChIInChI=1S/C31H35Cl2FN4O3S/c1-16(2)24-25(27(39)37-17(3)8-12-22(37)28(40)41-30(4,5)6)42-29-36-31(7,19-10-13-23(33)35-15-19)26(38(24)29)18-9-11-20(32)21(34)14-18/h9-11,13-17,22,26H,8,12H2,1-7H3/t17-,22+,26-,31+/m1/s1
InChIKeyOYTLKIAMFMIUFG-GCJASABKSA-N
XLogP7.49
TPSA75.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.62
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (2S,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-methylpyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,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-methylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,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-methylpyrrolidine-2-carboxylate (CID 58007335) is tert-butyl (2S,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-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,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-methylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,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-methylpyrrolidine-2-carboxylate is CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)OC(C)(C)C)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21.
What is the InChIKey of tert-butyl (2S,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-methylpyrrolidine-2-carboxylate?
The InChIKey is OYTLKIAMFMIUFG-GCJASABKSA-N. The full InChI is InChI=1S/C31H35Cl2FN4O3S/c1-16(2)24-25(27(39)37-17(3)8-12-22(37)28(40)41-30(4,5)6)42-29-36-31(7,19-10-13-23(33)35-15-19)26(38(24)29)18-9-11-20(32)21(34)14-18/h9-11,13-17,22,26H,8,12H2,1-7H3/t17-,22+,26-,31+/m1/s1.
What are the key properties of tert-butyl (2S,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-methylpyrrolidine-2-carboxylate?
tert-butyl (2S,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-methylpyrrolidine-2-carboxylate has a molecular weight of 633.62 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,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-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 58007335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).