4-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine

C15H11Cl2N3S — CID 25101050

IUPAC4-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
SMILESNc1ccc(Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1
InChIInChI=1S/C15H11Cl2N3S/c16-9-1-6-13(17)12(7-9)14-8-21-15(20-14)19-11-4-2-10(18)3-5-11/h1-8H,18H2,(H,19,20)
InChIKeyVCPAAINVTYMTKR-UHFFFAOYSA-N
MW336.25 g/mol
LogP5.44
Rot. Bonds3

About 4-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine

4-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine (PubChem CID 25101050) has the molecular formula C15H11Cl2N3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 4-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
PubChem CID25101050
Molecular FormulaC15H11Cl2N3S
Molecular Weight336.25 g/mol
Exact Mass335.01
IUPAC Name4-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
SMILESNc1ccc(Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1
InChIInChI=1S/C15H11Cl2N3S/c16-9-1-6-13(17)12(7-9)14-8-21-15(20-14)19-11-4-2-10(18)3-5-11/h1-8H,18H2,(H,19,20)
InChIKeyVCPAAINVTYMTKR-UHFFFAOYSA-N
XLogP5.44
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.25
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine (CID 25101050) is 4-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine is Nc1ccc(Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1.
What is the InChIKey of 4-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine?
The InChIKey is VCPAAINVTYMTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3S/c16-9-1-6-13(17)12(7-9)14-8-21-15(20-14)19-11-4-2-10(18)3-5-11/h1-8H,18H2,(H,19,20).
What are the key properties of 4-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine?
4-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine has a molecular weight of 336.25 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 25101050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).