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

C13H15N3O2S — CID 103145013

IUPAC2,5-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline
SMILESCc1csc(CNc2cc(C)c([N+](=O)[O-])cc2C)n1
InChIInChI=1S/C13H15N3O2S/c1-8-5-12(16(17)18)9(2)4-11(8)14-6-13-15-10(3)7-19-13/h4-5,7,14H,6H2,1-3H3
InChIKeyHGQNRVRNSWIDPC-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.59
Rot. Bonds4

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

2,5-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline (PubChem CID 103145013) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2,5-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2,5-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline
PubChem CID103145013
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2,5-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline
SMILESCc1csc(CNc2cc(C)c([N+](=O)[O-])cc2C)n1
InChIInChI=1S/C13H15N3O2S/c1-8-5-12(16(17)18)9(2)4-11(8)14-6-13-15-10(3)7-19-13/h4-5,7,14H,6H2,1-3H3
InChIKeyHGQNRVRNSWIDPC-UHFFFAOYSA-N
XLogP3.59
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.59
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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Related Compounds

4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline
CID 83005494
6-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-nitropyridin-2-amine
CID 81137942
1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749079
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1H-pyrazol-4-amine
CID 82238106
2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 115650278
3-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline
CID 61043004
2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 103144964
1-(2,4-dinitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 66222628
3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80784461
2,5-dichloro-4-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 115755781
1-(5-chloro-2-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 78998635
4,6-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-2-amine
CID 60733825

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline?
The IUPAC name of 2,5-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline (CID 103145013) is 2,5-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2,5-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2,5-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline is Cc1csc(CNc2cc(C)c([N+](=O)[O-])cc2C)n1.
What is the InChIKey of 2,5-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline?
The InChIKey is HGQNRVRNSWIDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8-5-12(16(17)18)9(2)4-11(8)14-6-13-15-10(3)7-19-13/h4-5,7,14H,6H2,1-3H3.
What are the key properties of 2,5-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline?
2,5-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline has a molecular weight of 277.35 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 103145013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).