[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (4R)-3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate hydroxide

C31H31Cl2F2N3O8S2 — CID 159048040

IUPAC[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (4R)-3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate hydroxide
SMILESCN1C(=O)Cc2cc(S(=O)(=O)N3CSC[C@H]3C(=O)O[C@@H](Cc3c(Cl)c[nH+]cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)ccc21.[OH-]
InChIInChI=1S/C31H29Cl2F2N3O7S2.H2O/c1-37-24-6-5-20(8-19(24)10-29(37)39)47(41,42)38-16-46-15-25(38)30(40)44-27(11-21-22(32)12-36-13-23(21)33)18-4-7-26(45-31(34)35)28(9-18)43-14-17-2-3-17;/h4-9,12-13,17,25,27,31H,2-3,10-11,14-16H2,1H3;1H2/t25-,27-;/m0./s1
InChIKeyZOCSLVAJDKXUAG-IFYQUOOLSA-N
MW746.64 g/mol
LogP5.13
Rot. Bonds12

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (4R)-3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate hydroxide

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (4R)-3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate hydroxide (PubChem CID 159048040) has the molecular formula C31H31Cl2F2N3O8S2 and a molecular weight of 746.64 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (4R)-3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate hydroxide.

Molecular Properties

Compound Name[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (4R)-3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate hydroxide
PubChem CID159048040
Molecular FormulaC31H31Cl2F2N3O8S2
Molecular Weight746.64 g/mol
Exact Mass745.09
IUPAC Name[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (4R)-3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate hydroxide
SMILESCN1C(=O)Cc2cc(S(=O)(=O)N3CSC[C@H]3C(=O)O[C@@H](Cc3c(Cl)c[nH+]cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)ccc21.[OH-]
InChIInChI=1S/C31H29Cl2F2N3O7S2.H2O/c1-37-24-6-5-20(8-19(24)10-29(37)39)47(41,42)38-16-46-15-25(38)30(40)44-27(11-21-22(32)12-36-13-23(21)33)18-4-7-26(45-31(34)35)28(9-18)43-14-17-2-3-17;/h4-9,12-13,17,25,27,31H,2-3,10-11,14-16H2,1H3;1H2/t25-,27-;/m0./s1
InChIKeyZOCSLVAJDKXUAG-IFYQUOOLSA-N
XLogP5.13
TPSA146.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.64
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (4R)-3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate hydroxide with MolForge

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Related Compounds

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-aminophenyl)sulfonyl-1,3-thiazolidine-4-carboxylate
CID 123631377
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4R)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-4-carboxylate
CID 175207561
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-(4-aminophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
CID 140635096
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 1-(benzenesulfonyl)azetidine-3-carboxylate hydroxide
CID 162310793
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-(3-sulfamoylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide
CID 158735334
1-O-tert-butyl 2-O-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-piperidine-1,2-dicarboxylate hydroxide
CID 162312153
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-(1-methylimidazol-4-yl)sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide
CID 158693252
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate
CID 140603600
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-(4-pyrazol-1-ylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
CID 140603589
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-benzyl-1,3-thiazolidine-2-carboxylate hydroxide
CID 161341139
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonyl)morpholine-2-carboxylate
CID 140603733
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-(1-benzothiophen-2-ylsulfonyl)-1,3-thiazolidine-2-carboxylate hydroxide
CID 162182714

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (4R)-3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate hydroxide?
The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (4R)-3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate hydroxide (CID 159048040) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (4R)-3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate hydroxide.
What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (4R)-3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate hydroxide?
The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (4R)-3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate hydroxide is CN1C(=O)Cc2cc(S(=O)(=O)N3CSC[C@H]3C(=O)O[C@@H](Cc3c(Cl)c[nH+]cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)ccc21.[OH-].
What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (4R)-3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate hydroxide?
The InChIKey is ZOCSLVAJDKXUAG-IFYQUOOLSA-N. The full InChI is InChI=1S/C31H29Cl2F2N3O7S2.H2O/c1-37-24-6-5-20(8-19(24)10-29(37)39)47(41,42)38-16-46-15-25(38)30(40)44-27(11-21-22(32)12-36-13-23(21)33)18-4-7-26(45-31(34)35)28(9-18)43-14-17-2-3-17;/h4-9,12-13,17,25,27,31H,2-3,10-11,14-16H2,1H3;1H2/t25-,27-;/m0./s1.
What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (4R)-3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate hydroxide?
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (4R)-3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate hydroxide has a molecular weight of 746.64 g/mol, XLogP of 5.13, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (4R)-3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate hydroxide is sourced from PubChem (CID 159048040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).