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

C13H10N3O4S3- — CID 135552062

IUPAC2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate
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)/p-1
InChIKeyGZPGAPVUUDIQGZ-UHFFFAOYSA-M
MW368.44 g/mol
LogP0.78
Rot. Bonds4

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

2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate (PubChem CID 135552062) has the molecular formula C13H10N3O4S3- and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate
PubChem CID135552062
Molecular FormulaC13H10N3O4S3-
Molecular Weight368.44 g/mol
Exact Mass367.98
IUPAC Name2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate
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)/p-1
InChIKeyGZPGAPVUUDIQGZ-UHFFFAOYSA-M
XLogP0.78
TPSA107.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate?
The IUPAC name of 2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate (CID 135552062) is 2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate.
What is the SMILES notation for 2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate?
The canonical SMILES for 2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate 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]ethanesulfonate?
The InChIKey is GZPGAPVUUDIQGZ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate?
2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate has a molecular weight of 368.44 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 9 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]ethanesulfonate is sourced from PubChem (CID 135552062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).