3-methyl-4-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline

C16H19N3O2S — CID 133415389

IUPAC3-methyl-4-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline
SMILESCc1cc(NCCc2nc3c(s2)CCCC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O2S/c1-11-10-12(6-7-14(11)19(20)21)17-9-8-16-18-13-4-2-3-5-15(13)22-16/h6-7,10,17H,2-5,8-9H2,1H3
InChIKeyHRVWXFYFSIIDBR-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.89
Rot. Bonds5

About 3-methyl-4-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline

3-methyl-4-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline (PubChem CID 133415389) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline
PubChem CID133415389
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name3-methyl-4-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline
SMILESCc1cc(NCCc2nc3c(s2)CCCC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O2S/c1-11-10-12(6-7-14(11)19(20)21)17-9-8-16-18-13-4-2-3-5-15(13)22-16/h6-7,10,17H,2-5,8-9H2,1H3
InChIKeyHRVWXFYFSIIDBR-UHFFFAOYSA-N
XLogP3.89
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.89
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

2-chloro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyridin-4-amine
CID 133415553
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
2-fluoro-5-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzenesulfonamide
CID 47093271
N-(2-cyclohexylethyl)-3-methyl-4-nitroaniline
CID 55223628
3-methyl-4-nitro-N-octylaniline
CID 55191806
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
CID 56521441
3-methylsulfonyl-2-nitro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]aniline
CID 133432582
1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one
CID 58598917
N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-4,5,6-trimethylpyrimidin-2-amine
CID 163305721
2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 133415320
3-methyl-N-(3-methylsulfinylpropyl)-4-nitroaniline
CID 115631416
5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-nitrobenzonitrile
CID 115500321

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline?
The IUPAC name of 3-methyl-4-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline (CID 133415389) is 3-methyl-4-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline.
What is the SMILES notation for 3-methyl-4-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline?
The canonical SMILES for 3-methyl-4-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline is Cc1cc(NCCc2nc3c(s2)CCCC3)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline?
The InChIKey is HRVWXFYFSIIDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-11-10-12(6-7-14(11)19(20)21)17-9-8-16-18-13-4-2-3-5-15(13)22-16/h6-7,10,17H,2-5,8-9H2,1H3.
What are the key properties of 3-methyl-4-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline?
3-methyl-4-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline has a molecular weight of 317.41 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline is sourced from PubChem (CID 133415389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).