N,N,4-tris(4-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-amine

C31H28N2OS2 — CID 177421608

IUPACN,N,4-tris(4-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-amine
SMILESCc1ccc(-c2nc(-c3ccc(S(C)=O)cc3)sc2N(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H28N2OS2/c1-21-5-11-24(12-6-21)29-31(35-30(32-29)25-13-19-28(20-14-25)36(4)34)33(26-15-7-22(2)8-16-26)27-17-9-23(3)10-18-27/h5-20H,1-4H3
InChIKeyFBIWWKLKOAEBKJ-UHFFFAOYSA-N
MW508.71 g/mol
LogP8.61
Rot. Bonds6

About N,N,4-tris(4-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-amine

N,N,4-tris(4-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-amine (PubChem CID 177421608) has the molecular formula C31H28N2OS2 and a molecular weight of 508.71 g/mol. Its IUPAC name is N,N,4-tris(4-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-amine.

Molecular Properties

Compound NameN,N,4-tris(4-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-amine
PubChem CID177421608
Molecular FormulaC31H28N2OS2
Molecular Weight508.71 g/mol
Exact Mass508.16
IUPAC NameN,N,4-tris(4-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-amine
SMILESCc1ccc(-c2nc(-c3ccc(S(C)=O)cc3)sc2N(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H28N2OS2/c1-21-5-11-24(12-6-21)29-31(35-30(32-29)25-13-19-28(20-14-25)36(4)34)33(26-15-7-22(2)8-16-26)27-17-9-23(3)10-18-27/h5-20H,1-4H3
InChIKeyFBIWWKLKOAEBKJ-UHFFFAOYSA-N
XLogP8.61
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N,4-tris(4-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-amine?
The IUPAC name of N,N,4-tris(4-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-amine (CID 177421608) is N,N,4-tris(4-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-amine.
What is the SMILES notation for N,N,4-tris(4-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-amine?
The canonical SMILES for N,N,4-tris(4-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-amine is Cc1ccc(-c2nc(-c3ccc(S(C)=O)cc3)sc2N(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of N,N,4-tris(4-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-amine?
The InChIKey is FBIWWKLKOAEBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2OS2/c1-21-5-11-24(12-6-21)29-31(35-30(32-29)25-13-19-28(20-14-25)36(4)34)33(26-15-7-22(2)8-16-26)27-17-9-23(3)10-18-27/h5-20H,1-4H3.
What are the key properties of N,N,4-tris(4-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-amine?
N,N,4-tris(4-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-amine has a molecular weight of 508.71 g/mol, XLogP of 8.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,4-tris(4-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-amine is sourced from PubChem (CID 177421608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).