3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)oxy]phenol

C14H10N2O4S — CID 60870483

IUPAC3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)oxy]phenol
SMILESCc1nc2cc(Oc3cccc(O)c3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C14H10N2O4S/c1-8-15-11-6-13(12(16(18)19)7-14(11)21-8)20-10-4-2-3-9(17)5-10/h2-7,17H,1H3
InChIKeyRIOYQRCLVDPIQV-UHFFFAOYSA-N
MW302.31 g/mol
LogP4.01
Rot. Bonds3

About 3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)oxy]phenol

3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)oxy]phenol (PubChem CID 60870483) has the molecular formula C14H10N2O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)oxy]phenol.

Molecular Properties

Compound Name3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)oxy]phenol
PubChem CID60870483
Molecular FormulaC14H10N2O4S
Molecular Weight302.31 g/mol
Exact Mass302.04
IUPAC Name3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)oxy]phenol
SMILESCc1nc2cc(Oc3cccc(O)c3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C14H10N2O4S/c1-8-15-11-6-13(12(16(18)19)7-14(11)21-8)20-10-4-2-3-9(17)5-10/h2-7,17H,1H3
InChIKeyRIOYQRCLVDPIQV-UHFFFAOYSA-N
XLogP4.01
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 54.01
H-Bond Donors ≤ 51
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

3-(5-amino-4-methyl-2-nitrophenoxy)phenol
CID 118873681
2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid
CID 168943168
5-(3-iodophenoxy)-2-methyl-1,3-benzothiazol-6-amine
CID 43450725
3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]phenol
CID 106750050
2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole
CID 159179835
3-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)butan-2-one
CID 63198819
3-(4-nitro-3-propan-2-yloxyphenoxy)phenol
CID 83003295
2-methyl-6-nitro-5-(pyrrolidin-2-ylmethoxy)-1,3-benzothiazole
CID 62347924
2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]ethyl carbamate
CID 83203397
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 3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)oxy]phenol?
The IUPAC name of 3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)oxy]phenol (CID 60870483) is 3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)oxy]phenol.
What is the SMILES notation for 3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)oxy]phenol?
The canonical SMILES for 3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)oxy]phenol is Cc1nc2cc(Oc3cccc(O)c3)c([N+](=O)[O-])cc2s1.
What is the InChIKey of 3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)oxy]phenol?
The InChIKey is RIOYQRCLVDPIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S/c1-8-15-11-6-13(12(16(18)19)7-14(11)21-8)20-10-4-2-3-9(17)5-10/h2-7,17H,1H3.
What are the key properties of 3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)oxy]phenol?
3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)oxy]phenol has a molecular weight of 302.31 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)oxy]phenol is sourced from PubChem (CID 60870483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).