4-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine

C19H14ClN3OS2 — CID 122183966

IUPAC4-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine
SMILESCSc1cccc(Nc2nc(-c3cc(-c4ccc(Cl)cc4)no3)cs2)c1
InChIInChI=1S/C19H14ClN3OS2/c1-25-15-4-2-3-14(9-15)21-19-22-17(11-26-19)18-10-16(23-24-18)12-5-7-13(20)8-6-12/h2-11H,1H3,(H,21,22)
InChIKeySOIPSVGJLOAGTN-UHFFFAOYSA-N
MW399.93 g/mol
LogP6.58
Rot. Bonds5

About 4-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine

4-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine (PubChem CID 122183966) has the molecular formula C19H14ClN3OS2 and a molecular weight of 399.93 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine
PubChem CID122183966
Molecular FormulaC19H14ClN3OS2
Molecular Weight399.93 g/mol
Exact Mass399.03
IUPAC Name4-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine
SMILESCSc1cccc(Nc2nc(-c3cc(-c4ccc(Cl)cc4)no3)cs2)c1
InChIInChI=1S/C19H14ClN3OS2/c1-25-15-4-2-3-14(9-15)21-19-22-17(11-26-19)18-10-16(23-24-18)12-5-7-13(20)8-6-12/h2-11H,1H3,(H,21,22)
InChIKeySOIPSVGJLOAGTN-UHFFFAOYSA-N
XLogP6.58
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.93
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine (CID 122183966) is 4-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine is CSc1cccc(Nc2nc(-c3cc(-c4ccc(Cl)cc4)no3)cs2)c1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine?
The InChIKey is SOIPSVGJLOAGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3OS2/c1-25-15-4-2-3-14(9-15)21-19-22-17(11-26-19)18-10-16(23-24-18)12-5-7-13(20)8-6-12/h2-11H,1H3,(H,21,22).
What are the key properties of 4-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine?
4-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine has a molecular weight of 399.93 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 122183966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).