2-methyl-6-nitro-N-(1-thiophen-3-ylethyl)-1,3-benzothiazol-5-amine

C14H13N3O2S2 — CID 62840866

IUPAC2-methyl-6-nitro-N-(1-thiophen-3-ylethyl)-1,3-benzothiazol-5-amine
SMILESCc1nc2cc(NC(C)c3ccsc3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C14H13N3O2S2/c1-8(10-3-4-20-7-10)15-11-5-12-14(21-9(2)16-12)6-13(11)17(18)19/h3-8,15H,1-2H3
InChIKeyZWIWQYOCJVGOFH-UHFFFAOYSA-N
MW319.41 g/mol
LogP4.75
Rot. Bonds4

About 2-methyl-6-nitro-N-(1-thiophen-3-ylethyl)-1,3-benzothiazol-5-amine

2-methyl-6-nitro-N-(1-thiophen-3-ylethyl)-1,3-benzothiazol-5-amine (PubChem CID 62840866) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-methyl-6-nitro-N-(1-thiophen-3-ylethyl)-1,3-benzothiazol-5-amine.

Molecular Properties

Compound Name2-methyl-6-nitro-N-(1-thiophen-3-ylethyl)-1,3-benzothiazol-5-amine
PubChem CID62840866
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC Name2-methyl-6-nitro-N-(1-thiophen-3-ylethyl)-1,3-benzothiazol-5-amine
SMILESCc1nc2cc(NC(C)c3ccsc3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C14H13N3O2S2/c1-8(10-3-4-20-7-10)15-11-5-12-14(21-9(2)16-12)6-13(11)17(18)19/h3-8,15H,1-2H3
InChIKeyZWIWQYOCJVGOFH-UHFFFAOYSA-N
XLogP4.75
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate
CID 43515123
4-iodo-2-nitro-N-(1-thiophen-3-ylethyl)aniline
CID 66065103
4,5-dimethoxy-2-nitro-N-(1-thiophen-3-ylethyl)aniline
CID 83005687
4-methyl-3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
CID 106350500
2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine
CID 104762364
2-N-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)hexane-1,2-diamine
CID 80698347
N-methyl-4-nitro-3-(1-thiophen-3-ylethylamino)benzamide
CID 82993038
5-nitro-6-(1-thiophen-3-ylethylamino)-1,3-dihydroindol-2-one
CID 62840690
2-methyl-N-(1-methylpyrazol-3-yl)-6-nitro-1,3-benzothiazol-5-amine
CID 79781355
5-nitro-2-(1-thiophen-3-ylethylamino)benzoic acid
CID 62844063
N-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
CID 104762503
6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol
CID 107849026

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-N-(1-thiophen-3-ylethyl)-1,3-benzothiazol-5-amine?
The IUPAC name of 2-methyl-6-nitro-N-(1-thiophen-3-ylethyl)-1,3-benzothiazol-5-amine (CID 62840866) is 2-methyl-6-nitro-N-(1-thiophen-3-ylethyl)-1,3-benzothiazol-5-amine.
What is the SMILES notation for 2-methyl-6-nitro-N-(1-thiophen-3-ylethyl)-1,3-benzothiazol-5-amine?
The canonical SMILES for 2-methyl-6-nitro-N-(1-thiophen-3-ylethyl)-1,3-benzothiazol-5-amine is Cc1nc2cc(NC(C)c3ccsc3)c([N+](=O)[O-])cc2s1.
What is the InChIKey of 2-methyl-6-nitro-N-(1-thiophen-3-ylethyl)-1,3-benzothiazol-5-amine?
The InChIKey is ZWIWQYOCJVGOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-8(10-3-4-20-7-10)15-11-5-12-14(21-9(2)16-12)6-13(11)17(18)19/h3-8,15H,1-2H3.
What are the key properties of 2-methyl-6-nitro-N-(1-thiophen-3-ylethyl)-1,3-benzothiazol-5-amine?
2-methyl-6-nitro-N-(1-thiophen-3-ylethyl)-1,3-benzothiazol-5-amine has a molecular weight of 319.41 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-N-(1-thiophen-3-ylethyl)-1,3-benzothiazol-5-amine is sourced from PubChem (CID 62840866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).