2,2-diethyl-3-(6-nitro-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid

C15H16N2O5S2 — CID 88707685

IUPAC2,2-diethyl-3-(6-nitro-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(C(=O)S)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C15H16N2O5S2/c1-3-15(4-2,14(19)20)11(13(18)23)12-16-9-6-5-8(17(21)22)7-10(9)24-12/h5-7,11H,3-4H2,1-2H3,(H,18,23)(H,19,20)
InChIKeyHNHHKCFWWIZBHR-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.64
Rot. Bonds7

About 2,2-diethyl-3-(6-nitro-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid

2,2-diethyl-3-(6-nitro-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid (PubChem CID 88707685) has the molecular formula C15H16N2O5S2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2,2-diethyl-3-(6-nitro-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-3-(6-nitro-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid
PubChem CID88707685
Molecular FormulaC15H16N2O5S2
Molecular Weight368.44 g/mol
Exact Mass368.05
IUPAC Name2,2-diethyl-3-(6-nitro-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(C(=O)S)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C15H16N2O5S2/c1-3-15(4-2,14(19)20)11(13(18)23)12-16-9-6-5-8(17(21)22)7-10(9)24-12/h5-7,11H,3-4H2,1-2H3,(H,18,23)(H,19,20)
InChIKeyHNHHKCFWWIZBHR-UHFFFAOYSA-N
XLogP3.64
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-chloroethyl)-6-nitro-1,3-benzothiazole
CID 119093085
sodium 6-nitro-1,3-benzothiazole-2-carboxylate
CID 141165139
(2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 940073
CID 166555407
CID 166555407
6-nitro-1,3-benzothiazole-2-carbaldehyde
CID 20510506
butan-2-yl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfonyl]acetate
CID 12630372
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
3-[2-carboxyethyl-(6-nitro-1,3-benzothiazol-2-yl)amino]propanoic acid
CID 2852708
2-methoxy-6-nitro-1,3-benzothiazole
CID 638562
2-(6-nitro-1,3-benzothiazol-2-yl)phenol
CID 162639439
6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 878064
tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 8916053

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-3-(6-nitro-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid?
The IUPAC name of 2,2-diethyl-3-(6-nitro-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid (CID 88707685) is 2,2-diethyl-3-(6-nitro-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid.
What is the SMILES notation for 2,2-diethyl-3-(6-nitro-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid?
The canonical SMILES for 2,2-diethyl-3-(6-nitro-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid is CCC(CC)(C(=O)O)C(C(=O)S)c1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 2,2-diethyl-3-(6-nitro-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid?
The InChIKey is HNHHKCFWWIZBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S2/c1-3-15(4-2,14(19)20)11(13(18)23)12-16-9-6-5-8(17(21)22)7-10(9)24-12/h5-7,11H,3-4H2,1-2H3,(H,18,23)(H,19,20).
What are the key properties of 2,2-diethyl-3-(6-nitro-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid?
2,2-diethyl-3-(6-nitro-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid has a molecular weight of 368.44 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-3-(6-nitro-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid is sourced from PubChem (CID 88707685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).