2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid

C13H11N3O4S3 — CID 4762591

IUPAC2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CCn1c(O)c(C=C2N=c3ccccc3=N2)sc1=S
InChIInChI=1S/C13H11N3O4S3/c17-12-10(22-13(21)16(12)5-6-23(18,19)20)7-11-14-8-3-1-2-4-9(8)15-11/h1-4,7,17H,5-6H2,(H,18,19,20)
InChIKeyGZPGAPVUUDIQGZ-UHFFFAOYSA-N
MW369.45 g/mol
LogP1.12
Rot. Bonds4

About 2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid

2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid (PubChem CID 4762591) has the molecular formula C13H11N3O4S3 and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid
PubChem CID4762591
Molecular FormulaC13H11N3O4S3
Molecular Weight369.45 g/mol
Exact Mass368.99
IUPAC Name2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CCn1c(O)c(C=C2N=c3ccccc3=N2)sc1=S
InChIInChI=1S/C13H11N3O4S3/c17-12-10(22-13(21)16(12)5-6-23(18,19)20)7-11-14-8-3-1-2-4-9(8)15-11/h1-4,7,17H,5-6H2,(H,18,19,20)
InChIKeyGZPGAPVUUDIQGZ-UHFFFAOYSA-N
XLogP1.12
TPSA104.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[5-[1-(2,3-Dihydroindol-5-ylidene)propyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid
CID 136174753
2-[5-(Benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate
CID 135552062

Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid?
The IUPAC name of 2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid (CID 4762591) is 2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid?
The canonical SMILES for 2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid is O=S(=O)(O)CCn1c(O)c(C=C2N=c3ccccc3=N2)sc1=S.
What is the InChIKey of 2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid?
The InChIKey is GZPGAPVUUDIQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S3/c17-12-10(22-13(21)16(12)5-6-23(18,19)20)7-11-14-8-3-1-2-4-9(8)15-11/h1-4,7,17H,5-6H2,(H,18,19,20).
What are the key properties of 2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid?
2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid has a molecular weight of 369.45 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid is sourced from PubChem (CID 4762591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).