[4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanol

C13H15N3O4S — CID 81209113

IUPAC[4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanol
SMILESCc1nc2cc(N3CCOC(CO)C3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H15N3O4S/c1-8-14-10-4-11(12(16(18)19)5-13(10)21-8)15-2-3-20-9(6-15)7-17/h4-5,9,17H,2-3,6-7H2,1H3
InChIKeyFEJHVDVZEJRZCS-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.71
Rot. Bonds3

About [4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanol

[4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanol (PubChem CID 81209113) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is [4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanol.

Molecular Properties

Compound Name[4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanol
PubChem CID81209113
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name[4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanol
SMILESCc1nc2cc(N3CCOC(CO)C3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H15N3O4S/c1-8-14-10-4-11(12(16(18)19)5-13(10)21-8)15-2-3-20-9(6-15)7-17/h4-5,9,17H,2-3,6-7H2,1H3
InChIKeyFEJHVDVZEJRZCS-UHFFFAOYSA-N
XLogP1.71
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanamine
CID 114399381
2-[1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]acetic acid
CID 64616645
1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine
CID 43556910
4-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pyrrolidin-3-amine
CID 103577760
1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone
CID 79839438
4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrobenzoic acid
CID 81204138
[4-(2-nitrophenyl)morpholin-2-yl]methanol
CID 79839619
[4-(2,3-dimethyl-5-nitroimidazol-4-yl)morpholin-2-yl]methanol
CID 113251748
1-methoxy-3-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)propan-2-ol
CID 63200652
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
3-[2-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile
CID 104720129

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanol?
The IUPAC name of [4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanol (CID 81209113) is [4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanol.
What is the SMILES notation for [4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanol?
The canonical SMILES for [4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanol is Cc1nc2cc(N3CCOC(CO)C3)c([N+](=O)[O-])cc2s1.
What is the InChIKey of [4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanol?
The InChIKey is FEJHVDVZEJRZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-8-14-10-4-11(12(16(18)19)5-13(10)21-8)15-2-3-20-9(6-15)7-17/h4-5,9,17H,2-3,6-7H2,1H3.
What are the key properties of [4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanol?
[4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanol has a molecular weight of 309.35 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanol is sourced from PubChem (CID 81209113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).