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

C9H6N2O4S2 — CID 43451262

IUPAC2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C9H6N2O4S2/c12-7(13)3-16-6-2-1-5-8(10-4-17-5)9(6)11(14)15/h1-2,4H,3H2,(H,12,13)
InChIKeyZGNWQGZFFSFMTQ-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.38
Rot. Bonds4

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

2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]acetic acid (PubChem CID 43451262) has the molecular formula C9H6N2O4S2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]acetic acid
PubChem CID43451262
Molecular FormulaC9H6N2O4S2
Molecular Weight270.29 g/mol
Exact Mass269.98
IUPAC Name2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C9H6N2O4S2/c12-7(13)3-16-6-2-1-5-8(10-4-17-5)9(6)11(14)15/h1-2,4H,3H2,(H,12,13)
InChIKeyZGNWQGZFFSFMTQ-UHFFFAOYSA-N
XLogP2.38
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.38
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]acetic acid?
The IUPAC name of 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]acetic acid (CID 43451262) is 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]acetic acid is O=C(O)CSc1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]acetic acid?
The InChIKey is ZGNWQGZFFSFMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O4S2/c12-7(13)3-16-6-2-1-5-8(10-4-17-5)9(6)11(14)15/h1-2,4H,3H2,(H,12,13).
What are the key properties of 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]acetic acid?
2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]acetic acid has a molecular weight of 270.29 g/mol, XLogP of 2.38, 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]acetic acid is sourced from PubChem (CID 43451262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).