N-[1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]thiohydroxylamine;2-methylpropane

C19H22BrF2N3S3 — CID 142466217

IUPACN-[1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]thiohydroxylamine;2-methylpropane
SMILESCC(C)C.CSc1nc2nc(C(Cc3cc(F)cc(F)c3)NS)c(Br)cc2s1
InChIInChI=1S/C15H12BrF2N3S3.C4H10/c1-23-15-20-14-12(24-15)6-10(16)13(19-14)11(21-22)4-7-2-8(17)5-9(18)3-7;1-4(2)3/h2-3,5-6,11,21-22H,4H2,1H3;4H,1-3H3
InChIKeyOIFDHMZOEDDYDS-UHFFFAOYSA-N
MW506.51 g/mol
LogP6.83
Rot. Bonds5

About N-[1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]thiohydroxylamine;2-methylpropane

N-[1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]thiohydroxylamine;2-methylpropane (PubChem CID 142466217) has the molecular formula C19H22BrF2N3S3 and a molecular weight of 506.51 g/mol. Its IUPAC name is N-[1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]thiohydroxylamine;2-methylpropane.

Molecular Properties

Compound NameN-[1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]thiohydroxylamine;2-methylpropane
PubChem CID142466217
Molecular FormulaC19H22BrF2N3S3
Molecular Weight506.51 g/mol
Exact Mass505.01
IUPAC NameN-[1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]thiohydroxylamine;2-methylpropane
SMILESCC(C)C.CSc1nc2nc(C(Cc3cc(F)cc(F)c3)NS)c(Br)cc2s1
InChIInChI=1S/C15H12BrF2N3S3.C4H10/c1-23-15-20-14-12(24-15)6-10(16)13(19-14)11(21-22)4-7-2-8(17)5-9(18)3-7;1-4(2)3/h2-3,5-6,11,21-22H,4H2,1H3;4H,1-3H3
InChIKeyOIFDHMZOEDDYDS-UHFFFAOYSA-N
XLogP6.83
TPSA37.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.51
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]thiohydroxylamine;2-methylpropane?
The IUPAC name of N-[1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]thiohydroxylamine;2-methylpropane (CID 142466217) is N-[1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]thiohydroxylamine;2-methylpropane.
What is the SMILES notation for N-[1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]thiohydroxylamine;2-methylpropane?
The canonical SMILES for N-[1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]thiohydroxylamine;2-methylpropane is CC(C)C.CSc1nc2nc(C(Cc3cc(F)cc(F)c3)NS)c(Br)cc2s1.
What is the InChIKey of N-[1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]thiohydroxylamine;2-methylpropane?
The InChIKey is OIFDHMZOEDDYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2N3S3.C4H10/c1-23-15-20-14-12(24-15)6-10(16)13(19-14)11(21-22)4-7-2-8(17)5-9(18)3-7;1-4(2)3/h2-3,5-6,11,21-22H,4H2,1H3;4H,1-3H3.
What are the key properties of N-[1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]thiohydroxylamine;2-methylpropane?
N-[1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]thiohydroxylamine;2-methylpropane has a molecular weight of 506.51 g/mol, XLogP of 6.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]thiohydroxylamine;2-methylpropane is sourced from PubChem (CID 142466217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).