1-methoxy-3-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)propan-2-ol

C12H14N2O4S — CID 63200652

IUPAC1-methoxy-3-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)propan-2-ol
SMILESCOCC(O)Cc1cc2nc(C)sc2cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4S/c1-7-13-10-4-8(3-9(15)6-18-2)11(14(16)17)5-12(10)19-7/h4-5,9,15H,3,6H2,1-2H3
InChIKeyMGKWBJLZABSIHY-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.06
Rot. Bonds5

About 1-methoxy-3-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)propan-2-ol

1-methoxy-3-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)propan-2-ol (PubChem CID 63200652) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 1-methoxy-3-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)propan-2-ol.

Molecular Properties

Compound Name1-methoxy-3-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)propan-2-ol
PubChem CID63200652
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name1-methoxy-3-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)propan-2-ol
SMILESCOCC(O)Cc1cc2nc(C)sc2cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4S/c1-7-13-10-4-8(3-9(15)6-18-2)11(14(16)17)5-12(10)19-7/h4-5,9,15H,3,6H2,1-2H3
InChIKeyMGKWBJLZABSIHY-UHFFFAOYSA-N
XLogP2.06
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.06
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

5-(2-bromo-3-methoxypropyl)-2-methyl-6-nitro-1,3-benzothiazole
CID 63205058
3-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)butan-2-one
CID 63198819
5-(2-chloropentyl)-2-methyl-6-nitro-1,3-benzothiazole
CID 63202898
methyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate
CID 43515123
2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine
CID 104762364
1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-methoxypropan-2-ol
CID 63600107
2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid
CID 168943168
N-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
CID 104762503
2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]ethyl carbamate
CID 83203397
4-methyl-3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
CID 106350500
6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol
CID 107849026
N,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
CID 43450549

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)propan-2-ol?
The IUPAC name of 1-methoxy-3-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)propan-2-ol (CID 63200652) is 1-methoxy-3-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)propan-2-ol.
What is the SMILES notation for 1-methoxy-3-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)propan-2-ol?
The canonical SMILES for 1-methoxy-3-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)propan-2-ol is COCC(O)Cc1cc2nc(C)sc2cc1[N+](=O)[O-].
What is the InChIKey of 1-methoxy-3-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)propan-2-ol?
The InChIKey is MGKWBJLZABSIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-7-13-10-4-8(3-9(15)6-18-2)11(14(16)17)5-12(10)19-7/h4-5,9,15H,3,6H2,1-2H3.
What are the key properties of 1-methoxy-3-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)propan-2-ol?
1-methoxy-3-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)propan-2-ol has a molecular weight of 282.32 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)propan-2-ol is sourced from PubChem (CID 63200652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).