2-methoxy-6-nitro-1,3-benzothiazole

C8H6N2O3S — CID 638562

IUPAC2-methoxy-6-nitro-1,3-benzothiazole
SMILESCOc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C8H6N2O3S/c1-13-8-9-6-3-2-5(10(11)12)4-7(6)14-8/h2-4H,1H3
InChIKeyDQGFFBDFHDXHCN-UHFFFAOYSA-N
MW210.21 g/mol
LogP2.21
Rot. Bonds2

About 2-methoxy-6-nitro-1,3-benzothiazole

2-methoxy-6-nitro-1,3-benzothiazole (PubChem CID 638562) has the molecular formula C8H6N2O3S and a molecular weight of 210.21 g/mol. Its IUPAC name is 2-methoxy-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-methoxy-6-nitro-1,3-benzothiazole
PubChem CID638562
Molecular FormulaC8H6N2O3S
Molecular Weight210.21 g/mol
Exact Mass210.01
IUPAC Name2-methoxy-6-nitro-1,3-benzothiazole
SMILESCOc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C8H6N2O3S/c1-13-8-9-6-3-2-5(10(11)12)4-7(6)14-8/h2-4H,1H3
InChIKeyDQGFFBDFHDXHCN-UHFFFAOYSA-N
XLogP2.21
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 52.21
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-methoxy-6-nitro-[1,3]thiazolo[4,5-b]pyridine
CID 76850301
2-(4-chloro-2-nitrophenoxy)-6-nitro-1,3-benzothiazole
CID 56575862
CID 166555407
CID 166555407
6-nitro-1,3-benzothiazole-2-carbaldehyde
CID 20510506
2-(1-chloroethyl)-6-nitro-1,3-benzothiazole
CID 119093085
4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 4180216
N,N-bis(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-amine
CID 142441569
2-(3-tert-butyl-4-methoxyphenyl)-6-nitro-1,3-benzothiazole
CID 15027862
6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 8861144
6-nitro-2-(4-pyridin-2-yloxyphenoxy)-1,3-benzothiazole
CID 56575187
6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 878064
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-methoxy-6-nitro-1,3-benzothiazole (CID 638562) is 2-methoxy-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-methoxy-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-methoxy-6-nitro-1,3-benzothiazole is COc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 2-methoxy-6-nitro-1,3-benzothiazole?
The InChIKey is DQGFFBDFHDXHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3S/c1-13-8-9-6-3-2-5(10(11)12)4-7(6)14-8/h2-4H,1H3.
What are the key properties of 2-methoxy-6-nitro-1,3-benzothiazole?
2-methoxy-6-nitro-1,3-benzothiazole has a molecular weight of 210.21 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 638562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).