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

C13H15N3O2S — CID 43785547

IUPAC4-methyl-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-nitroaniline
SMILESCc1ccc(NC(C)c2scnc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O2S/c1-8-4-5-11(6-12(8)16(17)18)15-10(3)13-9(2)14-7-19-13/h4-7,10,15H,1-3H3
InChIKeyYEXRQNMBXXLDBS-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.84
Rot. Bonds4

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

4-methyl-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-nitroaniline (PubChem CID 43785547) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-methyl-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-nitroaniline.

Molecular Properties

Compound Name4-methyl-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-nitroaniline
PubChem CID43785547
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name4-methyl-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-nitroaniline
SMILESCc1ccc(NC(C)c2scnc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O2S/c1-8-4-5-11(6-12(8)16(17)18)15-10(3)13-9(2)14-7-19-13/h4-7,10,15H,1-3H3
InChIKeyYEXRQNMBXXLDBS-UHFFFAOYSA-N
XLogP3.84
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 ≤ 53.84
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

N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
CID 43785848
4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline
CID 43791229
4-methyl-3-nitro-N-(1-phenylethyl)aniline
CID 11572424
4-ethoxy-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline
CID 60782089
1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine
CID 82937547
N-[1-(4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43425323
4-chloro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 43762336
N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 43756143
2-chloro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]pyridin-4-amine
CID 80528014
N-but-3-yn-2-yl-4-methyl-3-nitroaniline
CID 114418119
3-N,3-N-dimethyl-1-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]benzene-1,3-diamine
CID 115376388
3-[1-(4-methyl-3-nitroanilino)ethyl]phenol
CID 43718388

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-nitroaniline?
The IUPAC name of 4-methyl-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-nitroaniline (CID 43785547) is 4-methyl-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-nitroaniline.
What is the SMILES notation for 4-methyl-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-nitroaniline?
The canonical SMILES for 4-methyl-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-nitroaniline is Cc1ccc(NC(C)c2scnc2C)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-nitroaniline?
The InChIKey is YEXRQNMBXXLDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8-4-5-11(6-12(8)16(17)18)15-10(3)13-9(2)14-7-19-13/h4-7,10,15H,1-3H3.
What are the key properties of 4-methyl-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-nitroaniline?
4-methyl-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-nitroaniline has a molecular weight of 277.35 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-nitroaniline is sourced from PubChem (CID 43785547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).