3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid

C10H8N2O4S2 — CID 43451258

IUPAC3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O4S2/c13-8(14)3-4-17-7-2-1-6-9(11-5-18-6)10(7)12(15)16/h1-2,5H,3-4H2,(H,13,14)
InChIKeyNSPMNKWAMQLWOJ-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.77
Rot. Bonds5

About 3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid

3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid (PubChem CID 43451258) has the molecular formula C10H8N2O4S2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid
PubChem CID43451258
Molecular FormulaC10H8N2O4S2
Molecular Weight284.32 g/mol
Exact Mass283.99
IUPAC Name3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O4S2/c13-8(14)3-4-17-7-2-1-6-9(11-5-18-6)10(7)12(15)16/h1-2,5H,3-4H2,(H,13,14)
InChIKeyNSPMNKWAMQLWOJ-UHFFFAOYSA-N
XLogP2.77
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid (CID 43451258) is 3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid is O=C(O)CCSc1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of 3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid?
The InChIKey is NSPMNKWAMQLWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S2/c13-8(14)3-4-17-7-2-1-6-9(11-5-18-6)10(7)12(15)16/h1-2,5H,3-4H2,(H,13,14).
What are the key properties of 3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid?
3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid has a molecular weight of 284.32 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 43451258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).