2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-benzothiazole

C15H12N2O3S — CID 8560374

IUPAC2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-benzothiazole
SMILESCc1ccc(OCc2nc3ccccc3s2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O3S/c1-10-6-7-13(12(8-10)17(18)19)20-9-15-16-11-4-2-3-5-14(11)21-15/h2-8H,9H2,1H3
InChIKeyYFOZUFYZZJIBHF-UHFFFAOYSA-N
MW300.34 g/mol
LogP4.09
Rot. Bonds4

About 2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-benzothiazole

2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-benzothiazole (PubChem CID 8560374) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-benzothiazole
PubChem CID8560374
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-benzothiazole
SMILESCc1ccc(OCc2nc3ccccc3s2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O3S/c1-10-6-7-13(12(8-10)17(18)19)20-9-15-16-11-4-2-3-5-14(11)21-15/h2-8H,9H2,1H3
InChIKeyYFOZUFYZZJIBHF-UHFFFAOYSA-N
XLogP4.09
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid
CID 60652782
1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate
CID 2587623
1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate
CID 2705231
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate
CID 55577577
N-[2-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetamide
CID 7506157
(1R)-1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]ethanol
CID 104631332
2-[(4-fluorophenoxy)methyl]-4-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazole
CID 16960575
N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide
CID 9391634
2-(1,3-benzothiazol-2-ylmethoxy)benzonitrile
CID 2714599
3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine
CID 64571696
1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257259

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-benzothiazole (CID 8560374) is 2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-benzothiazole is Cc1ccc(OCc2nc3ccccc3s2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-benzothiazole?
The InChIKey is YFOZUFYZZJIBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-10-6-7-13(12(8-10)17(18)19)20-9-15-16-11-4-2-3-5-14(11)21-15/h2-8H,9H2,1H3.
What are the key properties of 2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-benzothiazole?
2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-benzothiazole has a molecular weight of 300.34 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-benzothiazole is sourced from PubChem (CID 8560374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).