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

C14H12N2OS2 — CID 79134577

IUPAC3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline
SMILESNc1cccc(SCc2cc(-c3cccs3)on2)c1
InChIInChI=1S/C14H12N2OS2/c15-10-3-1-4-12(7-10)19-9-11-8-13(17-16-11)14-5-2-6-18-14/h1-8H,9,15H2
InChIKeyGCECOCIUGUCQRH-UHFFFAOYSA-N
MW288.40 g/mol
LogP4.28
Rot. Bonds4

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

3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline (PubChem CID 79134577) has the molecular formula C14H12N2OS2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline
PubChem CID79134577
Molecular FormulaC14H12N2OS2
Molecular Weight288.40 g/mol
Exact Mass288.04
IUPAC Name3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline
SMILESNc1cccc(SCc2cc(-c3cccs3)on2)c1
InChIInChI=1S/C14H12N2OS2/c15-10-3-1-4-12(7-10)19-9-11-8-13(17-16-11)14-5-2-6-18-14/h1-8H,9,15H2
InChIKeyGCECOCIUGUCQRH-UHFFFAOYSA-N
XLogP4.28
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]phenol
CID 104590345
3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 79134396
2-methyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 79146830
4-chloro-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 79528047
3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-5-thiophen-2-yl-1,2-oxazole
CID 47021155
3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 8942054
3-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]aniline
CID 79134488
3-methyl-5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 8749191
4,6-dimethyl-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonitrile
CID 40690388
3-(butylsulfanylmethyl)-5-thiophen-2-yl-1,2-oxazole
CID 112795792
3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline
CID 79127898
3-[(4-fluorophenyl)methyl]-5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 8949612

Frequently Asked Questions

What is the IUPAC name of 3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of 3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline (CID 79134577) is 3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline is Nc1cccc(SCc2cc(-c3cccs3)on2)c1.
What is the InChIKey of 3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline?
The InChIKey is GCECOCIUGUCQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS2/c15-10-3-1-4-12(7-10)19-9-11-8-13(17-16-11)14-5-2-6-18-14/h1-8H,9,15H2.
What are the key properties of 3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline?
3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline has a molecular weight of 288.40 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79134577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).