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

C18H17N3O2S — CID 13443930

IUPACN,N-dimethyl-4-[4-methyl-5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline
SMILESCc1nc(-c2ccc(N(C)C)cc2)sc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O2S/c1-12-17(13-4-10-16(11-5-13)21(22)23)24-18(19-12)14-6-8-15(9-7-14)20(2)3/h4-11H,1-3H3
InChIKeyFLDDRPORIZCGTR-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.76
Rot. Bonds4

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

N,N-dimethyl-4-[4-methyl-5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline (PubChem CID 13443930) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is N,N-dimethyl-4-[4-methyl-5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[4-methyl-5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline
PubChem CID13443930
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameN,N-dimethyl-4-[4-methyl-5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline
SMILESCc1nc(-c2ccc(N(C)C)cc2)sc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O2S/c1-12-17(13-4-10-16(11-5-13)21(22)23)24-18(19-12)14-6-8-15(9-7-14)20(2)3/h4-11H,1-3H3
InChIKeyFLDDRPORIZCGTR-UHFFFAOYSA-N
XLogP4.76
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.76
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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Related Compounds

4-[6-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)-2-pyridinyl]-N,N-dimethylaniline
CID 19421082
2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
CID 79153259
2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]acetic acid
CID 64662696
1-[2-[4-(dimethylamino)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 9173873
2-[4-(dimethylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19965147
2,5-bis(4-fluorophenyl)-4-methyl-1,3-thiazole
CID 118149754
N-[5-[4-(dimethylamino)phenyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 82161324
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379
CID 10622326
CID 10622326
N,N-dimethyl-4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]aniline
CID 3809870
4-[6-[4-(dimethylamino)phenyl]-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-N,N-dimethylaniline
CID 622677
4,7-dimethyl-2-(4-nitrophenyl)-5,6-dihydro-1,3-benzothiazole
CID 142318792

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[4-methyl-5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[4-methyl-5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline (CID 13443930) is N,N-dimethyl-4-[4-methyl-5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[4-methyl-5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[4-methyl-5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline is Cc1nc(-c2ccc(N(C)C)cc2)sc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N,N-dimethyl-4-[4-methyl-5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline?
The InChIKey is FLDDRPORIZCGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-12-17(13-4-10-16(11-5-13)21(22)23)24-18(19-12)14-6-8-15(9-7-14)20(2)3/h4-11H,1-3H3.
What are the key properties of N,N-dimethyl-4-[4-methyl-5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline?
N,N-dimethyl-4-[4-methyl-5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline has a molecular weight of 339.42 g/mol, XLogP of 4.76, 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-[4-methyl-5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline is sourced from PubChem (CID 13443930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).