N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline

C17H15N3O2S — CID 13443923

IUPACN,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline
SMILESCN(C)c1ccc(-c2ncc(-c3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C17H15N3O2S/c1-19(2)14-7-5-13(6-8-14)17-18-11-16(23-17)12-3-9-15(10-4-12)20(21)22/h3-11H,1-2H3
InChIKeyGIPLYKGEDCTZSM-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.45
Rot. Bonds4

About N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline

N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline (PubChem CID 13443923) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline
PubChem CID13443923
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC NameN,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline
SMILESCN(C)c1ccc(-c2ncc(-c3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C17H15N3O2S/c1-19(2)14-7-5-13(6-8-14)17-18-11-16(23-17)12-3-9-15(10-4-12)20(21)22/h3-11H,1-2H3
InChIKeyGIPLYKGEDCTZSM-UHFFFAOYSA-N
XLogP4.45
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', '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 N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline (CID 13443923) is N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline is CN(C)c1ccc(-c2ncc(-c3ccc([N+](=O)[O-])cc3)s2)cc1.
What is the InChIKey of N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline?
The InChIKey is GIPLYKGEDCTZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-19(2)14-7-5-13(6-8-14)17-18-11-16(23-17)12-3-9-15(10-4-12)20(21)22/h3-11H,1-2H3.
What are the key properties of N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline?
N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline has a molecular weight of 325.39 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline is sourced from PubChem (CID 13443923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).