2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid

C10H8N2O4S2 — CID 43451260

IUPAC2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid
SMILESCC(Sc1ccc2scnc2c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H8N2O4S2/c1-5(10(13)14)18-7-3-2-6-8(11-4-17-6)9(7)12(15)16/h2-5H,1H3,(H,13,14)
InChIKeyKNMRWFJJFJQWKN-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.77
Rot. Bonds4

About 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid

2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid (PubChem CID 43451260) has the molecular formula C10H8N2O4S2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid
PubChem CID43451260
Molecular FormulaC10H8N2O4S2
Molecular Weight284.32 g/mol
Exact Mass283.99
IUPAC Name2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid
SMILESCC(Sc1ccc2scnc2c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H8N2O4S2/c1-5(10(13)14)18-7-3-2-6-8(11-4-17-6)9(7)12(15)16/h2-5H,1H3,(H,13,14)
InChIKeyKNMRWFJJFJQWKN-UHFFFAOYSA-N
XLogP2.77
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
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 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid (CID 43451260) is 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid is CC(Sc1ccc2scnc2c1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid?
The InChIKey is KNMRWFJJFJQWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S2/c1-5(10(13)14)18-7-3-2-6-8(11-4-17-6)9(7)12(15)16/h2-5H,1H3,(H,13,14).
What are the key properties of 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid?
2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid has a molecular weight of 284.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 43451260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).