2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-methoxyaniline

C11H11ClN2OS2 — CID 79763990

IUPAC2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-methoxyaniline
SMILESCOc1ccc(N)c(SCc2cnc(Cl)s2)c1
InChIInChI=1S/C11H11ClN2OS2/c1-15-7-2-3-9(13)10(4-7)16-6-8-5-14-11(12)17-8/h2-5H,6,13H2,1H3
InChIKeyGXUQLXUOMAXBCG-UHFFFAOYSA-N
MW286.81 g/mol
LogP3.68
Rot. Bonds4

About 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-methoxyaniline

2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-methoxyaniline (PubChem CID 79763990) has the molecular formula C11H11ClN2OS2 and a molecular weight of 286.81 g/mol. Its IUPAC name is 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-methoxyaniline.

Molecular Properties

Compound Name2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-methoxyaniline
PubChem CID79763990
Molecular FormulaC11H11ClN2OS2
Molecular Weight286.81 g/mol
Exact Mass286.00
IUPAC Name2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-methoxyaniline
SMILESCOc1ccc(N)c(SCc2cnc(Cl)s2)c1
InChIInChI=1S/C11H11ClN2OS2/c1-15-7-2-3-9(13)10(4-7)16-6-8-5-14-11(12)17-8/h2-5H,6,13H2,1H3
InChIKeyGXUQLXUOMAXBCG-UHFFFAOYSA-N
XLogP3.68
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-methoxyaniline?
The IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-methoxyaniline (CID 79763990) is 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-methoxyaniline.
What is the SMILES notation for 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-methoxyaniline?
The canonical SMILES for 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-methoxyaniline is COc1ccc(N)c(SCc2cnc(Cl)s2)c1.
What is the InChIKey of 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-methoxyaniline?
The InChIKey is GXUQLXUOMAXBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2OS2/c1-15-7-2-3-9(13)10(4-7)16-6-8-5-14-11(12)17-8/h2-5H,6,13H2,1H3.
What are the key properties of 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-methoxyaniline?
2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-methoxyaniline has a molecular weight of 286.81 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-methoxyaniline is sourced from PubChem (CID 79763990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).