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

C13H14N2O4S2 — CID 8916053

IUPACtert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H14N2O4S2/c1-13(2,3)19-11(16)7-20-12-14-9-5-4-8(15(17)18)6-10(9)21-12/h4-6H,7H2,1-3H3
InChIKeyPUGDLCWSCRIMHE-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.64
Rot. Bonds4

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

tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate (PubChem CID 8916053) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
PubChem CID8916053
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Nametert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H14N2O4S2/c1-13(2,3)19-11(16)7-20-12-14-9-5-4-8(15(17)18)6-10(9)21-12/h4-6H,7H2,1-3H3
InChIKeyPUGDLCWSCRIMHE-UHFFFAOYSA-N
XLogP3.64
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.64
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

methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
ethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate
CID 7854280
N-(2-methoxyethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8018891
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
tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 47095527
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
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
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 2352673
4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid
CID 5177275

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate (CID 8916053) is tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate is CC(C)(C)OC(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The InChIKey is PUGDLCWSCRIMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c1-13(2,3)19-11(16)7-20-12-14-9-5-4-8(15(17)18)6-10(9)21-12/h4-6H,7H2,1-3H3.
What are the key properties of tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate?
tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate has a molecular weight of 326.40 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 8916053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).