7-nitro-4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine

C16H15N3O2S — CID 87505168

IUPAC7-nitro-4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine
SMILESCc1cc(C)c(-c2ccc([N+](=O)[O-])c3sc(N)nc23)c(C)c1
InChIInChI=1S/C16H15N3O2S/c1-8-6-9(2)13(10(3)7-8)11-4-5-12(19(20)21)15-14(11)18-16(17)22-15/h4-7H,1-3H3,(H2,17,18)
InChIKeyNBQBOQNFXAEFDB-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.38
Rot. Bonds2

About 7-nitro-4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine

7-nitro-4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine (PubChem CID 87505168) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 7-nitro-4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name7-nitro-4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine
PubChem CID87505168
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name7-nitro-4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine
SMILESCc1cc(C)c(-c2ccc([N+](=O)[O-])c3sc(N)nc23)c(C)c1
InChIInChI=1S/C16H15N3O2S/c1-8-6-9(2)13(10(3)7-8)11-4-5-12(19(20)21)15-14(11)18-16(17)22-15/h4-7H,1-3H3,(H2,17,18)
InChIKeyNBQBOQNFXAEFDB-UHFFFAOYSA-N
XLogP4.38
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.38
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

6-methyl-4-nitro-1,3-benzothiazol-2-amine
CID 3147230
2-(2,4-dimethyl-6-nitrophenyl)-3,5-dimethylaniline
CID 71332541
6,7-dimethoxy-4-nitro-1,3-benzothiazol-2-amine
CID 96710251
5-(3-methyl-4-nitrophenyl)-1,3,4-thiadiazol-2-amine
CID 3832219
5-(2-methyl-6-nitrophenyl)-3-(2,4,6-trimethylphenyl)-1,2-oxazole
CID 71497917
4-chloro-6-nitro-7-pyrrolidin-1-yl-1,3-benzothiazol-2-amine
CID 50881378
6,7-diethoxy-4-nitro-1,3-benzothiazol-2-amine
CID 96710262
5-(2,4-dimethylphenoxy)-2-nitroaniline
CID 13478421
methane;1,3,5-trimethyl-2-(4-nitrophenyl)benzene;4-(2,4,6-trimethylphenyl)aniline;hydrochloride
CID 159571615
4-chloro-7-(4-methylpiperazin-1-yl)-6-nitro-1,3-benzothiazol-2-amine
CID 50881357
2-(2-amino-1,3-thiazol-4-yl)-4-methyl-6-nitrophenol
CID 4058328
2-amino-4-(4-methyl-3-nitrophenyl)-1,3-thiazole-5-carboxylic acid
CID 82225715

Frequently Asked Questions

What is the IUPAC name of 7-nitro-4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 7-nitro-4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine (CID 87505168) is 7-nitro-4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 7-nitro-4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 7-nitro-4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine is Cc1cc(C)c(-c2ccc([N+](=O)[O-])c3sc(N)nc23)c(C)c1.
What is the InChIKey of 7-nitro-4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine?
The InChIKey is NBQBOQNFXAEFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-8-6-9(2)13(10(3)7-8)11-4-5-12(19(20)21)15-14(11)18-16(17)22-15/h4-7H,1-3H3,(H2,17,18).
What are the key properties of 7-nitro-4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine?
7-nitro-4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine has a molecular weight of 313.38 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-4-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 87505168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).