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

C12H14N4O3S — CID 43450549

IUPACN,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
SMILESCc1nc2cc(NCC(=O)N(C)C)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C12H14N4O3S/c1-7-14-9-4-8(13-6-12(17)15(2)3)10(16(18)19)5-11(9)20-7/h4-5,13H,6H2,1-3H3
InChIKeyQDQXPRXSHHFDTJ-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.01
Rot. Bonds4

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

N,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide (PubChem CID 43450549) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is N,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
PubChem CID43450549
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC NameN,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
SMILESCc1nc2cc(NCC(=O)N(C)C)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C12H14N4O3S/c1-7-14-9-4-8(13-6-12(17)15(2)3)10(16(18)19)5-11(9)20-7/h4-5,13H,6H2,1-3H3
InChIKeyQDQXPRXSHHFDTJ-UHFFFAOYSA-N
XLogP2.01
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.01
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

N-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
CID 43566420
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-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
2-methyl-6-nitro-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-5-amine
CID 80584256

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide (CID 43450549) is N,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide is Cc1nc2cc(NCC(=O)N(C)C)c([N+](=O)[O-])cc2s1.
What is the InChIKey of N,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide?
The InChIKey is QDQXPRXSHHFDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-7-14-9-4-8(13-6-12(17)15(2)3)10(16(18)19)5-11(9)20-7/h4-5,13H,6H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide?
N,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide has a molecular weight of 294.34 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide is sourced from PubChem (CID 43450549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).