methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate

C10H8N2O4S2 — CID 878284

IUPACmethyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C10H8N2O4S2/c1-16-9(13)5-17-10-11-7-3-2-6(12(14)15)4-8(7)18-10/h2-4H,5H2,1H3
InChIKeyODJFMVUDWJDBPS-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.47
Rot. Bonds4

About methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate

methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate (PubChem CID 878284) has the molecular formula C10H8N2O4S2 and a molecular weight of 284.32 g/mol. Its IUPAC name is methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
PubChem CID878284
Molecular FormulaC10H8N2O4S2
Molecular Weight284.32 g/mol
Exact Mass283.99
IUPAC Namemethyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C10H8N2O4S2/c1-16-9(13)5-17-10-11-7-3-2-6(12(14)15)4-8(7)18-10/h2-4H,5H2,1H3
InChIKeyODJFMVUDWJDBPS-UHFFFAOYSA-N
XLogP2.47
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 8916053
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 760825
N-(2-methoxyethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8018891
ethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate
CID 7854280
N,N-bis(2-methoxyethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8916047
N-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 2434623
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 1106017
1-(2,4-dimethoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 8916136
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2433577
N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23819442
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8916364

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate (CID 878284) is methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate is COC(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The InChIKey is ODJFMVUDWJDBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S2/c1-16-9(13)5-17-10-11-7-3-2-6(12(14)15)4-8(7)18-10/h2-4H,5H2,1H3.
What are the key properties of methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate?
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate has a molecular weight of 284.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 878284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).