2-[(1R,3S)-3-amino-1-(4-chloro-1,3-thiazol-5-yl)-4-hydroxybutoxy]-4-chloro-5-fluorobenzonitrile;(E)-but-2-enedioic acid

C18H16Cl2FN3O6S — CID 160615565

IUPAC2-[(1R,3S)-3-amino-1-(4-chloro-1,3-thiazol-5-yl)-4-hydroxybutoxy]-4-chloro-5-fluorobenzonitrile;(E)-but-2-enedioic acid
SMILESN#Cc1cc(F)c(Cl)cc1O[C@H](C[C@H](N)CO)c1scnc1Cl.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H12Cl2FN3O2S.C4H4O4/c15-9-3-11(7(4-18)1-10(9)17)22-12(2-8(19)5-21)13-14(16)20-6-23-13;5-3(6)1-2-4(7)8/h1,3,6,8,12,21H,2,5,19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t8-,12+;/m0./s1
InChIKeyRGASSOQMRIFSMS-OPORHTSLSA-N
MW492.31 g/mol
LogP3.00
Rot. Bonds8

About 2-[(1R,3S)-3-amino-1-(4-chloro-1,3-thiazol-5-yl)-4-hydroxybutoxy]-4-chloro-5-fluorobenzonitrile;(E)-but-2-enedioic acid

2-[(1R,3S)-3-amino-1-(4-chloro-1,3-thiazol-5-yl)-4-hydroxybutoxy]-4-chloro-5-fluorobenzonitrile;(E)-but-2-enedioic acid (PubChem CID 160615565) has the molecular formula C18H16Cl2FN3O6S and a molecular weight of 492.31 g/mol. Its IUPAC name is 2-[(1R,3S)-3-amino-1-(4-chloro-1,3-thiazol-5-yl)-4-hydroxybutoxy]-4-chloro-5-fluorobenzonitrile;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name2-[(1R,3S)-3-amino-1-(4-chloro-1,3-thiazol-5-yl)-4-hydroxybutoxy]-4-chloro-5-fluorobenzonitrile;(E)-but-2-enedioic acid
PubChem CID160615565
Molecular FormulaC18H16Cl2FN3O6S
Molecular Weight492.31 g/mol
Exact Mass491.01
IUPAC Name2-[(1R,3S)-3-amino-1-(4-chloro-1,3-thiazol-5-yl)-4-hydroxybutoxy]-4-chloro-5-fluorobenzonitrile;(E)-but-2-enedioic acid
SMILESN#Cc1cc(F)c(Cl)cc1O[C@H](C[C@H](N)CO)c1scnc1Cl.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H12Cl2FN3O2S.C4H4O4/c15-9-3-11(7(4-18)1-10(9)17)22-12(2-8(19)5-21)13-14(16)20-6-23-13;5-3(6)1-2-4(7)8/h1,3,6,8,12,21H,2,5,19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t8-,12+;/m0./s1
InChIKeyRGASSOQMRIFSMS-OPORHTSLSA-N
XLogP3.00
TPSA166.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.31
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(1R,3S)-3-amino-1-(4-chloro-1,3-thiazol-5-yl)-4-hydroxybutoxy]-4-chloro-5-fluorobenzonitrile;(E)-but-2-enedioic acid with MolForge

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Related Compounds

2-[3-amino-1-(5-methyl-1,2-oxazol-3-yl)propoxy]-4-chloro-5-fluorobenzonitrile
CID 22489920
tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-3-(6-methoxy-2-pyridinyl)propyl]carbamate
CID 86759697
4-chloro-2-[3-(cyclopropylamino)-1-phenylpropoxy]-5-fluorobenzonitrile
CID 22489117
2-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-(difluoromethyl)pyridine-3-carbonitrile;but-2-enedioic acid
CID 158393377
2-chloro-4-(difluoromethoxy)-5-fluorobenzonitrile
CID 171002990
5-[5-[4-[(2R)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
CID 67545214
4-chloro-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-phenylpropoxy]-5-fluorobenzonitrile
CID 10292891
2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-4-chlorobenzonitrile
CID 156535709
tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-4,4,4-trifluorobutyl]-N-methylcarbamate
CID 91612117
2-amino-2-(4-chloro-2-ethoxy-5-fluorophenyl)ethanol
CID 83895823
[(3R)-3-(5-chloro-2-cyanophenoxy)-3-(1,3-thiazol-2-yl)propyl]-methylcarbamic acid
CID 90753575
2-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoic acid
CID 134619934

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-amino-1-(4-chloro-1,3-thiazol-5-yl)-4-hydroxybutoxy]-4-chloro-5-fluorobenzonitrile;(E)-but-2-enedioic acid?
The IUPAC name of 2-[(1R,3S)-3-amino-1-(4-chloro-1,3-thiazol-5-yl)-4-hydroxybutoxy]-4-chloro-5-fluorobenzonitrile;(E)-but-2-enedioic acid (CID 160615565) is 2-[(1R,3S)-3-amino-1-(4-chloro-1,3-thiazol-5-yl)-4-hydroxybutoxy]-4-chloro-5-fluorobenzonitrile;(E)-but-2-enedioic acid.
What is the SMILES notation for 2-[(1R,3S)-3-amino-1-(4-chloro-1,3-thiazol-5-yl)-4-hydroxybutoxy]-4-chloro-5-fluorobenzonitrile;(E)-but-2-enedioic acid?
The canonical SMILES for 2-[(1R,3S)-3-amino-1-(4-chloro-1,3-thiazol-5-yl)-4-hydroxybutoxy]-4-chloro-5-fluorobenzonitrile;(E)-but-2-enedioic acid is N#Cc1cc(F)c(Cl)cc1O[C@H](C[C@H](N)CO)c1scnc1Cl.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 2-[(1R,3S)-3-amino-1-(4-chloro-1,3-thiazol-5-yl)-4-hydroxybutoxy]-4-chloro-5-fluorobenzonitrile;(E)-but-2-enedioic acid?
The InChIKey is RGASSOQMRIFSMS-OPORHTSLSA-N. The full InChI is InChI=1S/C14H12Cl2FN3O2S.C4H4O4/c15-9-3-11(7(4-18)1-10(9)17)22-12(2-8(19)5-21)13-14(16)20-6-23-13;5-3(6)1-2-4(7)8/h1,3,6,8,12,21H,2,5,19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t8-,12+;/m0./s1.
What are the key properties of 2-[(1R,3S)-3-amino-1-(4-chloro-1,3-thiazol-5-yl)-4-hydroxybutoxy]-4-chloro-5-fluorobenzonitrile;(E)-but-2-enedioic acid?
2-[(1R,3S)-3-amino-1-(4-chloro-1,3-thiazol-5-yl)-4-hydroxybutoxy]-4-chloro-5-fluorobenzonitrile;(E)-but-2-enedioic acid has a molecular weight of 492.31 g/mol, XLogP of 3.00, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-3-amino-1-(4-chloro-1,3-thiazol-5-yl)-4-hydroxybutoxy]-4-chloro-5-fluorobenzonitrile;(E)-but-2-enedioic acid is sourced from PubChem (CID 160615565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).