2-[2-(2-methoxyphenoxy)ethylsulfanyl]-6-nitro-1,3-benzothiazole

C16H14N2O4S2 — CID 2264137

IUPAC2-[2-(2-methoxyphenoxy)ethylsulfanyl]-6-nitro-1,3-benzothiazole
SMILESCOc1ccccc1OCCSc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C16H14N2O4S2/c1-21-13-4-2-3-5-14(13)22-8-9-23-16-17-12-7-6-11(18(19)20)10-15(12)24-16/h2-7,10H,8-9H2,1H3
InChIKeyFVKYGPMJOJGTIB-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.38
Rot. Bonds7

About 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-6-nitro-1,3-benzothiazole

2-[2-(2-methoxyphenoxy)ethylsulfanyl]-6-nitro-1,3-benzothiazole (PubChem CID 2264137) has the molecular formula C16H14N2O4S2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(2-methoxyphenoxy)ethylsulfanyl]-6-nitro-1,3-benzothiazole
PubChem CID2264137
Molecular FormulaC16H14N2O4S2
Molecular Weight362.43 g/mol
Exact Mass362.04
IUPAC Name2-[2-(2-methoxyphenoxy)ethylsulfanyl]-6-nitro-1,3-benzothiazole
SMILESCOc1ccccc1OCCSc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C16H14N2O4S2/c1-21-13-4-2-3-5-14(13)22-8-9-23-16-17-12-7-6-11(18(19)20)10-15(12)24-16/h2-7,10H,8-9H2,1H3
InChIKeyFVKYGPMJOJGTIB-UHFFFAOYSA-N
XLogP4.38
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-6-nitro-1,3-benzothiazole (CID 2264137) is 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-6-nitro-1,3-benzothiazole is COc1ccccc1OCCSc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-6-nitro-1,3-benzothiazole?
The InChIKey is FVKYGPMJOJGTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S2/c1-21-13-4-2-3-5-14(13)22-8-9-23-16-17-12-7-6-11(18(19)20)10-15(12)24-16/h2-7,10H,8-9H2,1H3.
What are the key properties of 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-6-nitro-1,3-benzothiazole?
2-[2-(2-methoxyphenoxy)ethylsulfanyl]-6-nitro-1,3-benzothiazole has a molecular weight of 362.43 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 2264137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).