6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol

C14H19N3O3S — CID 107849026

IUPAC6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol
SMILESCc1nc2cc(NCCCCCCO)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C14H19N3O3S/c1-10-16-12-8-11(15-6-4-2-3-5-7-18)13(17(19)20)9-14(12)21-10/h8-9,15,18H,2-7H2,1H3
InChIKeyBEQRNDZIZCHONZ-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.48
Rot. Bonds8

About 6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol

6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol (PubChem CID 107849026) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol.

Molecular Properties

Compound Name6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol
PubChem CID107849026
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol
SMILESCc1nc2cc(NCCCCCCO)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C14H19N3O3S/c1-10-16-12-8-11(15-6-4-2-3-5-7-18)13(17(19)20)9-14(12)21-10/h8-9,15,18H,2-7H2,1H3
InChIKeyBEQRNDZIZCHONZ-UHFFFAOYSA-N
XLogP3.48
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
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
2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine
CID 104762364
N,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
CID 43450549
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-(2-prop-2-ynylsulfanylethyl)-1,3-benzothiazol-5-amine
CID 106430695
N-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
CID 104762503
5-(5-bromo-4-methyl-2-nitroanilino)pentan-1-ol
CID 176824039
4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]cyclohexan-1-ol
CID 43450492
5-(4,5-dichloro-2-nitroanilino)pentan-1-ol
CID 107318103
3-(4,5-dimethyl-2-nitroanilino)propan-1-ol
CID 163261578
5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol
CID 107302435

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol?
The IUPAC name of 6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol (CID 107849026) is 6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol.
What is the SMILES notation for 6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol?
The canonical SMILES for 6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol is Cc1nc2cc(NCCCCCCO)c([N+](=O)[O-])cc2s1.
What is the InChIKey of 6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol?
The InChIKey is BEQRNDZIZCHONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-10-16-12-8-11(15-6-4-2-3-5-7-18)13(17(19)20)9-14(12)21-10/h8-9,15,18H,2-7H2,1H3.
What are the key properties of 6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol?
6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol has a molecular weight of 309.39 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol is sourced from PubChem (CID 107849026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).