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

C15H12ClN3S — CID 672872

IUPAC4-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
SMILESNc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C15H12ClN3S/c16-11-3-1-10(2-4-11)14-9-20-15(19-14)18-13-7-5-12(17)6-8-13/h1-9H,17H2,(H,18,19)
InChIKeyBUROQFHRHNMPDU-UHFFFAOYSA-N
MW301.80 g/mol
LogP4.79
Rot. Bonds3

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

4-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine (PubChem CID 672872) has the molecular formula C15H12ClN3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 4-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
PubChem CID672872
Molecular FormulaC15H12ClN3S
Molecular Weight301.80 g/mol
Exact Mass301.04
IUPAC Name4-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
SMILESNc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C15H12ClN3S/c16-11-3-1-10(2-4-11)14-9-20-15(19-14)18-13-7-5-12(17)6-8-13/h1-9H,17H2,(H,18,19)
InChIKeyBUROQFHRHNMPDU-UHFFFAOYSA-N
XLogP4.79
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 54.79
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-(4-chlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine (CID 672872) is 4-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine is Nc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1.
What is the InChIKey of 4-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine?
The InChIKey is BUROQFHRHNMPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3S/c16-11-3-1-10(2-4-11)14-9-20-15(19-14)18-13-7-5-12(17)6-8-13/h1-9H,17H2,(H,18,19).
What are the key properties of 4-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine?
4-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine has a molecular weight of 301.80 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 672872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).