[(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

C31H29Cl2F2N4O6S2+ — CID 140603589

IUPAC[(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
SMILESO=C(O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)[C@@H]1SCCN1S(=O)(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C31H28Cl2F2N4O6S2/c32-24-16-36-17-25(33)23(24)15-27(20-4-9-26(45-31(34)35)28(14-20)43-18-19-2-3-19)44-30(40)29-39(12-13-46-29)47(41,42)22-7-5-21(6-8-22)38-11-1-10-37-38/h1,4-11,14,16-17,19,27,29,31H,2-3,12-13,15,18H2/p+1/t27-,29-/m0/s1
InChIKeyLMBFCVULIAOSCB-YTMVLYRLSA-O
MW726.63 g/mol
LogP5.97
Rot. Bonds13

About [(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

[(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 (PubChem CID 140603589) has the molecular formula C31H29Cl2F2N4O6S2+ and a molecular weight of 726.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID140603589
Molecular FormulaC31H29Cl2F2N4O6S2+
Molecular Weight726.63 g/mol
Exact Mass725.09
IUPAC Name[(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
SMILESO=C(O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)[C@@H]1SCCN1S(=O)(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C31H28Cl2F2N4O6S2/c32-24-16-36-17-25(33)23(24)15-27(20-4-9-26(45-31(34)35)28(14-20)43-18-19-2-3-19)44-30(40)29-39(12-13-46-29)47(41,42)22-7-5-21(6-8-22)38-11-1-10-37-38/h1,4-11,14,16-17,19,27,29,31H,2-3,12-13,15,18H2/p+1/t27-,29-/m0/s1
InChIKeyLMBFCVULIAOSCB-YTMVLYRLSA-O
XLogP5.97
TPSA114.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.63
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[(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] (2S)-3-(3-sulfamoylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide
CID 158735334
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate
CID 71092486
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-(4-aminophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
CID 89341290
[(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)-3-(1-benzothiophen-2-ylsulfonyl)-1,3-thiazolidine-2-carboxylate hydroxide
CID 162182714
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(4-methylsulfonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
CID 71092563
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(4-aminophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
CID 86675428
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
CID 123917357
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-methoxycarbonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
CID 122444522
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(3-sulfamoylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
CID 71092444
3-[[(2R)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid
CID 123629286

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] (2S)-3-(4-pyrazol-1-ylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)[C@@H]1SCCN1S(=O)(=O)c1ccc(-n2cccn2)cc1.
What is the InChIKey of [(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?
The InChIKey is LMBFCVULIAOSCB-YTMVLYRLSA-O. The full InChI is InChI=1S/C31H28Cl2F2N4O6S2/c32-24-16-36-17-25(33)23(24)15-27(20-4-9-26(45-31(34)35)28(14-20)43-18-19-2-3-19)44-30(40)29-39(12-13-46-29)47(41,42)22-7-5-21(6-8-22)38-11-1-10-37-38/h1,4-11,14,16-17,19,27,29,31H,2-3,12-13,15,18H2/p+1/t27-,29-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 726.63 g/mol, XLogP of 5.97, 13 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] (2S)-3-(4-pyrazol-1-ylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 140603589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).