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

C15H12N4O2S — CID 25101047

IUPAC4-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
SMILESNc1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1
InChIInChI=1S/C15H12N4O2S/c16-11-3-5-12(6-4-11)17-15-18-14(9-22-15)10-1-7-13(8-2-10)19(20)21/h1-9H,16H2,(H,17,18)
InChIKeyUGPJXLDHTGOAHL-UHFFFAOYSA-N
MW312.35 g/mol
LogP4.04
Rot. Bonds4

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

4-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine (PubChem CID 25101047) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
PubChem CID25101047
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name4-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
SMILESNc1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1
InChIInChI=1S/C15H12N4O2S/c16-11-3-5-12(6-4-11)17-15-18-14(9-22-15)10-1-7-13(8-2-10)19(20)21/h1-9H,16H2,(H,17,18)
InChIKeyUGPJXLDHTGOAHL-UHFFFAOYSA-N
XLogP4.04
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine (CID 25101047) is 4-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine is Nc1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1.
What is the InChIKey of 4-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine?
The InChIKey is UGPJXLDHTGOAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c16-11-3-5-12(6-4-11)17-15-18-14(9-22-15)10-1-7-13(8-2-10)19(20)21/h1-9H,16H2,(H,17,18).
What are the key properties of 4-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine?
4-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine has a molecular weight of 312.35 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 25101047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).