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

C12H13ClN2OS — CID 79527797

IUPAC4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline
SMILESCc1nc(CSc2cc(Cl)ccc2N)oc1C
InChIInChI=1S/C12H13ClN2OS/c1-7-8(2)16-12(15-7)6-17-11-5-9(13)3-4-10(11)14/h3-5H,6,14H2,1-2H3
InChIKeyARQOJORUPPSURQ-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.82
Rot. Bonds3

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

4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline (PubChem CID 79527797) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline
PubChem CID79527797
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline
SMILESCc1nc(CSc2cc(Cl)ccc2N)oc1C
InChIInChI=1S/C12H13ClN2OS/c1-7-8(2)16-12(15-7)6-17-11-5-9(13)3-4-10(11)14/h3-5H,6,14H2,1-2H3
InChIKeyARQOJORUPPSURQ-UHFFFAOYSA-N
XLogP3.82
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline?
The IUPAC name of 4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline (CID 79527797) is 4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline is Cc1nc(CSc2cc(Cl)ccc2N)oc1C.
What is the InChIKey of 4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline?
The InChIKey is ARQOJORUPPSURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-7-8(2)16-12(15-7)6-17-11-5-9(13)3-4-10(11)14/h3-5H,6,14H2,1-2H3.
What are the key properties of 4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline?
4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline has a molecular weight of 268.77 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79527797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).