2-[(7-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid

C11H8N2O6S2 — CID 91875383

IUPAC2-[(7-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
SMILESO=C(O)CC(Sc1nc2cccc([N+](=O)[O-])c2s1)C(=O)O
InChIInChI=1S/C11H8N2O6S2/c14-8(15)4-7(10(16)17)20-11-12-5-2-1-3-6(13(18)19)9(5)21-11/h1-3,7H,4H2,(H,14,15)(H,16,17)
InChIKeyPIIRKGMVMMUTBF-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.22
Rot. Bonds6

About 2-[(7-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid

2-[(7-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid (PubChem CID 91875383) has the molecular formula C11H8N2O6S2 and a molecular weight of 328.33 g/mol. Its IUPAC name is 2-[(7-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid.

Molecular Properties

Compound Name2-[(7-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
PubChem CID91875383
Molecular FormulaC11H8N2O6S2
Molecular Weight328.33 g/mol
Exact Mass327.98
IUPAC Name2-[(7-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
SMILESO=C(O)CC(Sc1nc2cccc([N+](=O)[O-])c2s1)C(=O)O
InChIInChI=1S/C11H8N2O6S2/c14-8(15)4-7(10(16)17)20-11-12-5-2-1-3-6(13(18)19)9(5)21-11/h1-3,7H,4H2,(H,14,15)(H,16,17)
InChIKeyPIIRKGMVMMUTBF-UHFFFAOYSA-N
XLogP2.22
TPSA130.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[(7-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
The IUPAC name of 2-[(7-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid (CID 91875383) is 2-[(7-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid.
What is the SMILES notation for 2-[(7-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
The canonical SMILES for 2-[(7-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid is O=C(O)CC(Sc1nc2cccc([N+](=O)[O-])c2s1)C(=O)O.
What is the InChIKey of 2-[(7-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
The InChIKey is PIIRKGMVMMUTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O6S2/c14-8(15)4-7(10(16)17)20-11-12-5-2-1-3-6(13(18)19)9(5)21-11/h1-3,7H,4H2,(H,14,15)(H,16,17).
What are the key properties of 2-[(7-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
2-[(7-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid has a molecular weight of 328.33 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid is sourced from PubChem (CID 91875383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).