2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine

C13H17N3O3S — CID 104762364

IUPAC2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine
SMILESCc1nc2cc(NCCOC(C)C)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H17N3O3S/c1-8(2)19-5-4-14-10-6-11-13(20-9(3)15-11)7-12(10)16(17)18/h6-8,14H,4-5H2,1-3H3
InChIKeyDFCMWFQNGNKXLE-UHFFFAOYSA-N
MW295.36 g/mol
LogP3.35
Rot. Bonds6

About 2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine

2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine (PubChem CID 104762364) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine.

Molecular Properties

Compound Name2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine
PubChem CID104762364
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine
SMILESCc1nc2cc(NCCOC(C)C)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H17N3O3S/c1-8(2)19-5-4-14-10-6-11-13(20-9(3)15-11)7-12(10)16(17)18/h6-8,14H,4-5H2,1-3H3
InChIKeyDFCMWFQNGNKXLE-UHFFFAOYSA-N
XLogP3.35
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]ethyl carbamate
CID 83203397
6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol
CID 107849026
N-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
CID 104762503
N-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
CID 43450544
2-methyl-6-nitro-N-(2-prop-2-ynylsulfanylethyl)-1,3-benzothiazol-5-amine
CID 106430695
N,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
CID 43450549
methyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate
CID 43515123
N-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
CID 43566420
4-methyl-3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
CID 106350500
2-methyl-6-nitro-N-(1-thiophen-3-ylethyl)-1,3-benzothiazol-5-amine
CID 62840866
2-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-5-amine
CID 63295749
2-methyl-6-nitro-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-5-amine
CID 80584256

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine?
The IUPAC name of 2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine (CID 104762364) is 2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine.
What is the SMILES notation for 2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine?
The canonical SMILES for 2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine is Cc1nc2cc(NCCOC(C)C)c([N+](=O)[O-])cc2s1.
What is the InChIKey of 2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine?
The InChIKey is DFCMWFQNGNKXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-8(2)19-5-4-14-10-6-11-13(20-9(3)15-11)7-12(10)16(17)18/h6-8,14H,4-5H2,1-3H3.
What are the key properties of 2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine?
2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine has a molecular weight of 295.36 g/mol, XLogP of 3.35, 6 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-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine is sourced from PubChem (CID 104762364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).