methyl 2-[(1S)-1-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-2-[4-(1,1-dihydroxy-3-oxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate

C28H24F6N4O7S2 — CID 87906815

IUPACmethyl 2-[(1S)-1-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-2-[4-(1,1-dihydroxy-3-oxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc([C@H](Cc3ccc(C4CC(=O)NS4(O)O)cc3)NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1
InChIInChI=1S/C28H24F6N4O7S2/c1-45-26(40)16-6-7-20-21(9-16)36-25(35-20)22(8-14-2-4-15(5-3-14)23-13-24(39)38-47(23,43)44)37-46(41,42)19-11-17(27(29,30)31)10-18(12-19)28(32,33)34/h2-7,9-12,22-23,37,43-44H,8,13H2,1H3,(H,35,36)(H,38,39)/t22-,23?/m0/s1
InChIKeyZPTRWBGRJOJLNK-NQCNTLBGSA-N
MW706.64 g/mol
LogP5.88
Rot. Bonds8

About methyl 2-[(1S)-1-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-2-[4-(1,1-dihydroxy-3-oxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate

methyl 2-[(1S)-1-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-2-[4-(1,1-dihydroxy-3-oxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate (PubChem CID 87906815) has the molecular formula C28H24F6N4O7S2 and a molecular weight of 706.64 g/mol. Its IUPAC name is methyl 2-[(1S)-1-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-2-[4-(1,1-dihydroxy-3-oxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-2-[4-(1,1-dihydroxy-3-oxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate
PubChem CID87906815
Molecular FormulaC28H24F6N4O7S2
Molecular Weight706.64 g/mol
Exact Mass706.10
IUPAC Namemethyl 2-[(1S)-1-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-2-[4-(1,1-dihydroxy-3-oxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc([C@H](Cc3ccc(C4CC(=O)NS4(O)O)cc3)NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1
InChIInChI=1S/C28H24F6N4O7S2/c1-45-26(40)16-6-7-20-21(9-16)36-25(35-20)22(8-14-2-4-15(5-3-14)23-13-24(39)38-47(23,43)44)37-46(41,42)19-11-17(27(29,30)31)10-18(12-19)28(32,33)34/h2-7,9-12,22-23,37,43-44H,8,13H2,1H3,(H,35,36)(H,38,39)/t22-,23?/m0/s1
InChIKeyZPTRWBGRJOJLNK-NQCNTLBGSA-N
XLogP5.88
TPSA170.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.64
LogP ≤ 55.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(1S)-1-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-2-[4-(1,1-dihydroxy-3-oxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-2-[4-(1,1-dihydroxy-3-oxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(1S)-1-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-2-[4-(1,1-dihydroxy-3-oxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate (CID 87906815) is methyl 2-[(1S)-1-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-2-[4-(1,1-dihydroxy-3-oxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(1S)-1-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-2-[4-(1,1-dihydroxy-3-oxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(1S)-1-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-2-[4-(1,1-dihydroxy-3-oxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc([C@H](Cc3ccc(C4CC(=O)NS4(O)O)cc3)NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1.
What is the InChIKey of methyl 2-[(1S)-1-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-2-[4-(1,1-dihydroxy-3-oxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is ZPTRWBGRJOJLNK-NQCNTLBGSA-N. The full InChI is InChI=1S/C28H24F6N4O7S2/c1-45-26(40)16-6-7-20-21(9-16)36-25(35-20)22(8-14-2-4-15(5-3-14)23-13-24(39)38-47(23,43)44)37-46(41,42)19-11-17(27(29,30)31)10-18(12-19)28(32,33)34/h2-7,9-12,22-23,37,43-44H,8,13H2,1H3,(H,35,36)(H,38,39)/t22-,23?/m0/s1.
What are the key properties of methyl 2-[(1S)-1-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-2-[4-(1,1-dihydroxy-3-oxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[(1S)-1-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-2-[4-(1,1-dihydroxy-3-oxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 706.64 g/mol, XLogP of 5.88, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-2-[4-(1,1-dihydroxy-3-oxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 87906815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).