[2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-methylidene-morpholin-4-yl-oxo-λ6-sulfane;ethane;hexane

C28H46ClN3O3S2 — CID 143616548

IUPAC[2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-methylidene-morpholin-4-yl-oxo-λ6-sulfane;ethane;hexane
SMILESC=S(=O)(N1CCOCC1)N1CCc2nc(-c3ccc(OCCCCl)cc3)sc2C1.CC.CCCCCC
InChIInChI=1S/C20H26ClN3O3S2.C6H14.C2H6/c1-29(25,23-10-13-26-14-11-23)24-9-7-18-19(15-24)28-20(22-18)16-3-5-17(6-4-16)27-12-2-8-21;1-3-5-6-4-2;1-2/h3-6H,1-2,7-15H2;3-6H2,1-2H3;1-2H3
InChIKeyTVBJHHLZBHIZNA-UHFFFAOYSA-N
MW572.28 g/mol
LogP6.67
Rot. Bonds10

About [2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-methylidene-morpholin-4-yl-oxo-λ6-sulfane;ethane;hexane

[2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-methylidene-morpholin-4-yl-oxo-λ6-sulfane;ethane;hexane (PubChem CID 143616548) has the molecular formula C28H46ClN3O3S2 and a molecular weight of 572.28 g/mol. Its IUPAC name is [2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-methylidene-morpholin-4-yl-oxo-λ6-sulfane;ethane;hexane.

Molecular Properties

Compound Name[2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-methylidene-morpholin-4-yl-oxo-λ6-sulfane;ethane;hexane
PubChem CID143616548
Molecular FormulaC28H46ClN3O3S2
Molecular Weight572.28 g/mol
Exact Mass571.27
IUPAC Name[2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-methylidene-morpholin-4-yl-oxo-λ6-sulfane;ethane;hexane
SMILESC=S(=O)(N1CCOCC1)N1CCc2nc(-c3ccc(OCCCCl)cc3)sc2C1.CC.CCCCCC
InChIInChI=1S/C20H26ClN3O3S2.C6H14.C2H6/c1-29(25,23-10-13-26-14-11-23)24-9-7-18-19(15-24)28-20(22-18)16-3-5-17(6-4-16)27-12-2-8-21;1-3-5-6-4-2;1-2/h3-6H,1-2,7-15H2;3-6H2,1-2H3;1-2H3
InChIKeyTVBJHHLZBHIZNA-UHFFFAOYSA-N
XLogP6.67
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.28
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-methylidene-morpholin-4-yl-oxo-λ6-sulfane;ethane;hexane?
The IUPAC name of [2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-methylidene-morpholin-4-yl-oxo-λ6-sulfane;ethane;hexane (CID 143616548) is [2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-methylidene-morpholin-4-yl-oxo-λ6-sulfane;ethane;hexane.
What is the SMILES notation for [2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-methylidene-morpholin-4-yl-oxo-λ6-sulfane;ethane;hexane?
The canonical SMILES for [2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-methylidene-morpholin-4-yl-oxo-λ6-sulfane;ethane;hexane is C=S(=O)(N1CCOCC1)N1CCc2nc(-c3ccc(OCCCCl)cc3)sc2C1.CC.CCCCCC.
What is the InChIKey of [2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-methylidene-morpholin-4-yl-oxo-λ6-sulfane;ethane;hexane?
The InChIKey is TVBJHHLZBHIZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3S2.C6H14.C2H6/c1-29(25,23-10-13-26-14-11-23)24-9-7-18-19(15-24)28-20(22-18)16-3-5-17(6-4-16)27-12-2-8-21;1-3-5-6-4-2;1-2/h3-6H,1-2,7-15H2;3-6H2,1-2H3;1-2H3.
What are the key properties of [2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-methylidene-morpholin-4-yl-oxo-λ6-sulfane;ethane;hexane?
[2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-methylidene-morpholin-4-yl-oxo-λ6-sulfane;ethane;hexane has a molecular weight of 572.28 g/mol, XLogP of 6.67, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-methylidene-morpholin-4-yl-oxo-λ6-sulfane;ethane;hexane is sourced from PubChem (CID 143616548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).