1,3-benzothiazole;(Z)-but-2-enedioic acid

C11H9NO4S — CID 162315554

IUPAC1,3-benzothiazole;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.C4H4O4/c1-2-4-7-6(3-1)8-5-9-7;5-3(6)1-2-4(7)8/h1-5H;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRLJXMPJNFHBEMB-BTJKTKAUSA-N
MW251.26 g/mol
LogP2.01
Rot. Bonds2

About 1,3-benzothiazole;(Z)-but-2-enedioic acid

1,3-benzothiazole;(Z)-but-2-enedioic acid (PubChem CID 162315554) has the molecular formula C11H9NO4S and a molecular weight of 251.26 g/mol. Its IUPAC name is 1,3-benzothiazole;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name1,3-benzothiazole;(Z)-but-2-enedioic acid
PubChem CID162315554
Molecular FormulaC11H9NO4S
Molecular Weight251.26 g/mol
Exact Mass251.03
IUPAC Name1,3-benzothiazole;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.C4H4O4/c1-2-4-7-6(3-1)8-5-9-7;5-3(6)1-2-4(7)8/h1-5H;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRLJXMPJNFHBEMB-BTJKTKAUSA-N
XLogP2.01
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;(Z)-but-2-enedioic acid?
The IUPAC name of 1,3-benzothiazole;(Z)-but-2-enedioic acid (CID 162315554) is 1,3-benzothiazole;(Z)-but-2-enedioic acid.
What is the SMILES notation for 1,3-benzothiazole;(Z)-but-2-enedioic acid?
The canonical SMILES for 1,3-benzothiazole;(Z)-but-2-enedioic acid is O=C(O)/C=C\C(=O)O.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole;(Z)-but-2-enedioic acid?
The InChIKey is RLJXMPJNFHBEMB-BTJKTKAUSA-N. The full InChI is InChI=1S/C7H5NS.C4H4O4/c1-2-4-7-6(3-1)8-5-9-7;5-3(6)1-2-4(7)8/h1-5H;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 1,3-benzothiazole;(Z)-but-2-enedioic acid?
1,3-benzothiazole;(Z)-but-2-enedioic acid has a molecular weight of 251.26 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;(Z)-but-2-enedioic acid is sourced from PubChem (CID 162315554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).