butan-2-yl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfonyl]acetate

C13H14N2O6S2 — CID 12630372

IUPACbutan-2-yl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfonyl]acetate
SMILESCCC(C)OC(=O)CS(=O)(=O)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H14N2O6S2/c1-3-8(2)21-12(16)7-23(19,20)13-14-10-5-4-9(15(17)18)6-11(10)22-13/h4-6,8H,3,7H2,1-2H3
InChIKeyIYRBZVGFMQLOSR-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.32
Rot. Bonds6

About butan-2-yl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfonyl]acetate

butan-2-yl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfonyl]acetate (PubChem CID 12630372) has the molecular formula C13H14N2O6S2 and a molecular weight of 358.40 g/mol. Its IUPAC name is butan-2-yl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfonyl]acetate.

Molecular Properties

Compound Namebutan-2-yl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfonyl]acetate
PubChem CID12630372
Molecular FormulaC13H14N2O6S2
Molecular Weight358.40 g/mol
Exact Mass358.03
IUPAC Namebutan-2-yl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfonyl]acetate
SMILESCCC(C)OC(=O)CS(=O)(=O)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H14N2O6S2/c1-3-8(2)21-12(16)7-23(19,20)13-14-10-5-4-9(15(17)18)6-11(10)22-13/h4-6,8H,3,7H2,1-2H3
InChIKeyIYRBZVGFMQLOSR-UHFFFAOYSA-N
XLogP2.32
TPSA116.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
sodium 6-nitro-1,3-benzothiazole-2-carboxylate
CID 141165139
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
2-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-N-methyl-N-propan-2-ylacetamide
CID 61367807
(2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 940073
2-(1-chloroethyl)-6-nitro-1,3-benzothiazole
CID 119093085
2-methoxy-6-nitro-1,3-benzothiazole
CID 638562
2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44928108
butan-2-yl 2-chloro-5-nitrobenzoate
CID 63841314
6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 878064
butan-2-yl 4-nitrobenzoate
CID 591695
2,2-diethyl-3-(6-nitro-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid
CID 88707685

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfonyl]acetate?
The IUPAC name of butan-2-yl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfonyl]acetate (CID 12630372) is butan-2-yl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfonyl]acetate.
What is the SMILES notation for butan-2-yl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfonyl]acetate?
The canonical SMILES for butan-2-yl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfonyl]acetate is CCC(C)OC(=O)CS(=O)(=O)c1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of butan-2-yl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfonyl]acetate?
The InChIKey is IYRBZVGFMQLOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6S2/c1-3-8(2)21-12(16)7-23(19,20)13-14-10-5-4-9(15(17)18)6-11(10)22-13/h4-6,8H,3,7H2,1-2H3.
What are the key properties of butan-2-yl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfonyl]acetate?
butan-2-yl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfonyl]acetate has a molecular weight of 358.40 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfonyl]acetate is sourced from PubChem (CID 12630372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).