N-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide

C12H14N4O3S — CID 43566420

IUPACN-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
SMILESCCNC(=O)CNc1cc2nc(C)sc2cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3S/c1-3-13-12(17)6-14-8-4-9-11(20-7(2)15-9)5-10(8)16(18)19/h4-5,14H,3,6H2,1-2H3,(H,13,17)
InChIKeyIXRFLLYFKYRCKN-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.06
Rot. Bonds5

About N-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide

N-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide (PubChem CID 43566420) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is N-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
PubChem CID43566420
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC NameN-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
SMILESCCNC(=O)CNc1cc2nc(C)sc2cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3S/c1-3-13-12(17)6-14-8-4-9-11(20-7(2)15-9)5-10(8)16(18)19/h4-5,14H,3,6H2,1-2H3,(H,13,17)
InChIKeyIXRFLLYFKYRCKN-UHFFFAOYSA-N
XLogP2.06
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
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

N,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
CID 43450549
6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol
CID 107849026
2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]ethyl carbamate
CID 83203397
N-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
CID 104762503
2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine
CID 104762364
N-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
CID 43450544
methyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate
CID 43515123
2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid
CID 168943168
4-methyl-3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
CID 106350500
2-(2,4-dinitroanilino)-N-ethylacetamide
CID 60653895
2-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-5-amine
CID 63295749
2-methyl-6-nitro-N-(2-prop-2-ynylsulfanylethyl)-1,3-benzothiazol-5-amine
CID 106430695

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide?
The IUPAC name of N-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide (CID 43566420) is N-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide.
What is the SMILES notation for N-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide?
The canonical SMILES for N-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide is CCNC(=O)CNc1cc2nc(C)sc2cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide?
The InChIKey is IXRFLLYFKYRCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-3-13-12(17)6-14-8-4-9-11(20-7(2)15-9)5-10(8)16(18)19/h4-5,14H,3,6H2,1-2H3,(H,13,17).
What are the key properties of N-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide?
N-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide has a molecular weight of 294.34 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide is sourced from PubChem (CID 43566420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).