4-chloro-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline

C14H11ClN2OS2 — CID 79528047

IUPAC4-chloro-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline
SMILESNc1ccc(Cl)cc1SCc1cc(-c2cccs2)on1
InChIInChI=1S/C14H11ClN2OS2/c15-9-3-4-11(16)14(6-9)20-8-10-7-12(18-17-10)13-2-1-5-19-13/h1-7H,8,16H2
InChIKeyWHTZMLGPNIUAQX-UHFFFAOYSA-N
MW322.84 g/mol
LogP4.93
Rot. Bonds4

About 4-chloro-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline

4-chloro-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline (PubChem CID 79528047) has the molecular formula C14H11ClN2OS2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 4-chloro-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline
PubChem CID79528047
Molecular FormulaC14H11ClN2OS2
Molecular Weight322.84 g/mol
Exact Mass322.00
IUPAC Name4-chloro-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline
SMILESNc1ccc(Cl)cc1SCc1cc(-c2cccs2)on1
InChIInChI=1S/C14H11ClN2OS2/c15-9-3-4-11(16)14(6-9)20-8-10-7-12(18-17-10)13-2-1-5-19-13/h1-7H,8,16H2
InChIKeyWHTZMLGPNIUAQX-UHFFFAOYSA-N
XLogP4.93
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 54.93
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 4-chloro-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of 4-chloro-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline (CID 79528047) is 4-chloro-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-chloro-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline is Nc1ccc(Cl)cc1SCc1cc(-c2cccs2)on1.
What is the InChIKey of 4-chloro-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline?
The InChIKey is WHTZMLGPNIUAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2OS2/c15-9-3-4-11(16)14(6-9)20-8-10-7-12(18-17-10)13-2-1-5-19-13/h1-7H,8,16H2.
What are the key properties of 4-chloro-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline?
4-chloro-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline has a molecular weight of 322.84 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79528047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).