(Z)-2-(1H-benzimidazol-2-ylsulfanyl)but-2-enedioic acid

C11H8N2O4S — CID 70436655

IUPAC(Z)-2-(1H-benzimidazol-2-ylsulfanyl)but-2-enedioic acid
SMILESO=C(O)/C=C(\Sc1nc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C11H8N2O4S/c14-9(15)5-8(10(16)17)18-11-12-6-3-1-2-4-7(6)13-11/h1-5H,(H,12,13)(H,14,15)(H,16,17)/b8-5-
InChIKeyZWAPLBHHVKAIAH-YVMONPNESA-N
MW264.26 g/mol
LogP1.71
Rot. Bonds4

About (Z)-2-(1H-benzimidazol-2-ylsulfanyl)but-2-enedioic acid

(Z)-2-(1H-benzimidazol-2-ylsulfanyl)but-2-enedioic acid (PubChem CID 70436655) has the molecular formula C11H8N2O4S and a molecular weight of 264.26 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-ylsulfanyl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-ylsulfanyl)but-2-enedioic acid
PubChem CID70436655
Molecular FormulaC11H8N2O4S
Molecular Weight264.26 g/mol
Exact Mass264.02
IUPAC Name(Z)-2-(1H-benzimidazol-2-ylsulfanyl)but-2-enedioic acid
SMILESO=C(O)/C=C(\Sc1nc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C11H8N2O4S/c14-9(15)5-8(10(16)17)18-11-12-6-3-1-2-4-7(6)13-11/h1-5H,(H,12,13)(H,14,15)(H,16,17)/b8-5-
InChIKeyZWAPLBHHVKAIAH-YVMONPNESA-N
XLogP1.71
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid
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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-ylsulfanyl)but-2-enedioic acid?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-ylsulfanyl)but-2-enedioic acid (CID 70436655) is (Z)-2-(1H-benzimidazol-2-ylsulfanyl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-ylsulfanyl)but-2-enedioic acid?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-ylsulfanyl)but-2-enedioic acid is O=C(O)/C=C(\Sc1nc2ccccc2[nH]1)C(=O)O.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-ylsulfanyl)but-2-enedioic acid?
The InChIKey is ZWAPLBHHVKAIAH-YVMONPNESA-N. The full InChI is InChI=1S/C11H8N2O4S/c14-9(15)5-8(10(16)17)18-11-12-6-3-1-2-4-7(6)13-11/h1-5H,(H,12,13)(H,14,15)(H,16,17)/b8-5-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-ylsulfanyl)but-2-enedioic acid?
(Z)-2-(1H-benzimidazol-2-ylsulfanyl)but-2-enedioic acid has a molecular weight of 264.26 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-ylsulfanyl)but-2-enedioic acid is sourced from PubChem (CID 70436655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).