4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]cyclohexan-1-ol

C14H17N3O3S — CID 43450492

IUPAC4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]cyclohexan-1-ol
SMILESCc1nc2cc(NC3CCC(O)CC3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C14H17N3O3S/c1-8-15-12-6-11(13(17(19)20)7-14(12)21-8)16-9-2-4-10(18)5-3-9/h6-7,9-10,16,18H,2-5H2,1H3
InChIKeyQEEWTPPGAKJPEY-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.23
Rot. Bonds3

About 4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]cyclohexan-1-ol

4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]cyclohexan-1-ol (PubChem CID 43450492) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]cyclohexan-1-ol
PubChem CID43450492
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]cyclohexan-1-ol
SMILESCc1nc2cc(NC3CCC(O)CC3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C14H17N3O3S/c1-8-15-12-6-11(13(17(19)20)7-14(12)21-8)16-9-2-4-10(18)5-3-9/h6-7,9-10,16,18H,2-5H2,1H3
InChIKeyQEEWTPPGAKJPEY-UHFFFAOYSA-N
XLogP3.23
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.23
H-Bond Donors ≤ 52
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

2-methyl-N-(1-methylpiperidin-4-yl)-6-nitro-1,3-benzothiazol-5-amine
CID 43450558
4-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]cyclohexan-1-ol
CID 43450447
4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pyrrolidin-2-one
CID 106192153
N-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
CID 43450544
6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol
CID 107849026
2-methyl-6-nitro-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-5-amine
CID 80584256
4-[(5-nitro-1H-indazol-6-yl)amino]cyclohexan-1-ol
CID 118226468
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]cyclohexan-1-ol?
The IUPAC name of 4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]cyclohexan-1-ol (CID 43450492) is 4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]cyclohexan-1-ol?
The canonical SMILES for 4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]cyclohexan-1-ol is Cc1nc2cc(NC3CCC(O)CC3)c([N+](=O)[O-])cc2s1.
What is the InChIKey of 4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]cyclohexan-1-ol?
The InChIKey is QEEWTPPGAKJPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-8-15-12-6-11(13(17(19)20)7-14(12)21-8)16-9-2-4-10(18)5-3-9/h6-7,9-10,16,18H,2-5H2,1H3.
What are the key properties of 4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]cyclohexan-1-ol?
4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]cyclohexan-1-ol has a molecular weight of 307.38 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]cyclohexan-1-ol is sourced from PubChem (CID 43450492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).