2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole

C18H17N3O2S2 — CID 159179835

IUPAC2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole
SMILESCc1ccc2sc(C)nc2c1.Cc1nc2cc(C)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C9H8N2O2S.C9H9NS/c1-5-3-7-9(14-6(2)10-7)4-8(5)11(12)13;1-6-3-4-9-8(5-6)10-7(2)11-9/h3-4H,1-2H3;3-5H,1-2H3
InChIKeyKMTASFHKNQJJQI-UHFFFAOYSA-N
MW371.49 g/mol
LogP5.73
Rot. Bonds1

About 2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole

2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole (PubChem CID 159179835) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole
PubChem CID159179835
Molecular FormulaC18H17N3O2S2
Molecular Weight371.49 g/mol
Exact Mass371.08
IUPAC Name2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole
SMILESCc1ccc2sc(C)nc2c1.Cc1nc2cc(C)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C9H8N2O2S.C9H9NS/c1-5-3-7-9(14-6(2)10-7)4-8(5)11(12)13;1-6-3-4-9-8(5-6)10-7(2)11-9/h3-4H,1-2H3;3-5H,1-2H3
InChIKeyKMTASFHKNQJJQI-UHFFFAOYSA-N
XLogP5.73
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.49
LogP ≤ 55.73
H-Bond Donors ≤ 50
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-6-nitro-1,3-benzothiazole-5-carboxylic acid
CID 168943168
2,5-dimethyl-6-nitro-1,3-benzothiazole;4-hydroxy-3-methoxybenzaldehyde;2-methoxy-4-[(E)-2-(5-methyl-6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 158890802
2-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pentan-3-amine
CID 63550367
3-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)butan-2-one
CID 63198819
1,4-dimethyl-2-nitrobenzene
CID 20849377
3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)oxy]phenol
CID 60870483
2-methyl-N-(1-methylpyrazol-3-yl)-6-nitro-1,3-benzothiazol-5-amine
CID 79781355
1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine
CID 43556910
5-(2-chloropentyl)-2-methyl-6-nitro-1,3-benzothiazole
CID 63202898
6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol
CID 107849026
1-methoxy-3-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)propan-2-ol
CID 63200652
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 2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole?
The IUPAC name of 2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole (CID 159179835) is 2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole is Cc1ccc2sc(C)nc2c1.Cc1nc2cc(C)c([N+](=O)[O-])cc2s1.
What is the InChIKey of 2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole?
The InChIKey is KMTASFHKNQJJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S.C9H9NS/c1-5-3-7-9(14-6(2)10-7)4-8(5)11(12)13;1-6-3-4-9-8(5-6)10-7(2)11-9/h3-4H,1-2H3;3-5H,1-2H3.
What are the key properties of 2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole?
2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole has a molecular weight of 371.49 g/mol, XLogP of 5.73, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 159179835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).