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

C14H19N3O3S — CID 106350500

IUPAC4-methyl-3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
SMILESCc1nc2cc(NC(CCO)C(C)C)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C14H19N3O3S/c1-8(2)10(4-5-18)16-11-6-12-14(21-9(3)15-12)7-13(11)17(19)20/h6-8,10,16,18H,4-5H2,1-3H3
InChIKeyIBEZQSRVUIJWOE-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.33
Rot. Bonds6

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

4-methyl-3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol (PubChem CID 106350500) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-methyl-3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol.

Molecular Properties

Compound Name4-methyl-3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
PubChem CID106350500
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name4-methyl-3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
SMILESCc1nc2cc(NC(CCO)C(C)C)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C14H19N3O3S/c1-8(2)10(4-5-18)16-11-6-12-14(21-9(3)15-12)7-13(11)17(19)20/h6-8,10,16,18H,4-5H2,1-3H3
InChIKeyIBEZQSRVUIJWOE-UHFFFAOYSA-N
XLogP3.33
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.33
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

methyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate
CID 43515123
6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol
CID 107849026
2-N-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)hexane-1,2-diamine
CID 80698347
2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine
CID 104762364
2-methyl-6-nitro-N-(1-thiophen-3-ylethyl)-1,3-benzothiazol-5-amine
CID 62840866
N,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
CID 43450549
2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]ethyl carbamate
CID 83203397
N-ethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
CID 43566420
3-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)butan-2-one
CID 63198819
3-(2,4-dinitroanilino)-4-methylpentan-1-ol
CID 103696574
3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol
CID 106350561
N-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
CID 104762503

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol?
The IUPAC name of 4-methyl-3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol (CID 106350500) is 4-methyl-3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol.
What is the SMILES notation for 4-methyl-3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol?
The canonical SMILES for 4-methyl-3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol is Cc1nc2cc(NC(CCO)C(C)C)c([N+](=O)[O-])cc2s1.
What is the InChIKey of 4-methyl-3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol?
The InChIKey is IBEZQSRVUIJWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-8(2)10(4-5-18)16-11-6-12-14(21-9(3)15-12)7-13(11)17(19)20/h6-8,10,16,18H,4-5H2,1-3H3.
What are the key properties of 4-methyl-3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol?
4-methyl-3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol has a molecular weight of 309.39 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol is sourced from PubChem (CID 106350500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).