5-(4-nitrophenyl)-N-phenyl-4,5-dihydro-1,3-thiazol-2-amine

C15H13N3O2S — CID 4236804

IUPAC5-(4-nitrophenyl)-N-phenyl-4,5-dihydro-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(C2CN=C(Nc3ccccc3)S2)cc1
InChIInChI=1S/C15H13N3O2S/c19-18(20)13-8-6-11(7-9-13)14-10-16-15(21-14)17-12-4-2-1-3-5-12/h1-9,14H,10H2,(H,16,17)
InChIKeyNDDIFCAPHPKLIU-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.85
Rot. Bonds3

About 5-(4-nitrophenyl)-N-phenyl-4,5-dihydro-1,3-thiazol-2-amine

5-(4-nitrophenyl)-N-phenyl-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 4236804) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-N-phenyl-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-(4-nitrophenyl)-N-phenyl-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID4236804
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name5-(4-nitrophenyl)-N-phenyl-4,5-dihydro-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(C2CN=C(Nc3ccccc3)S2)cc1
InChIInChI=1S/C15H13N3O2S/c19-18(20)13-8-6-11(7-9-13)14-10-16-15(21-14)17-12-4-2-1-3-5-12/h1-9,14H,10H2,(H,16,17)
InChIKeyNDDIFCAPHPKLIU-UHFFFAOYSA-N
XLogP3.85
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 5-(4-nitrophenyl)-N-phenyl-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of 5-(4-nitrophenyl)-N-phenyl-4,5-dihydro-1,3-thiazol-2-amine (CID 4236804) is 5-(4-nitrophenyl)-N-phenyl-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for 5-(4-nitrophenyl)-N-phenyl-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for 5-(4-nitrophenyl)-N-phenyl-4,5-dihydro-1,3-thiazol-2-amine is O=[N+]([O-])c1ccc(C2CN=C(Nc3ccccc3)S2)cc1.
What is the InChIKey of 5-(4-nitrophenyl)-N-phenyl-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is NDDIFCAPHPKLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c19-18(20)13-8-6-11(7-9-13)14-10-16-15(21-14)17-12-4-2-1-3-5-12/h1-9,14H,10H2,(H,16,17).
What are the key properties of 5-(4-nitrophenyl)-N-phenyl-4,5-dihydro-1,3-thiazol-2-amine?
5-(4-nitrophenyl)-N-phenyl-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 299.36 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-N-phenyl-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 4236804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).