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

C15H9N3O5S2-2 — CID 135689673

IUPAC(2R)-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanedioate
SMILESO=C([O-])C[C@H](C(=O)[O-])n1c(O)c(C=C2N=c3ccccc3=N2)sc1=S
InChIInChI=1S/C15H11N3O5S2/c19-12(20)5-9(14(22)23)18-13(21)10(25-15(18)24)6-11-16-7-3-1-2-4-8(7)17-11/h1-4,6,9,21H,5H2,(H,19,20)(H,22,23)/p-2/t9-/m1/s1
InChIKeyMHHQILLCVFZDKO-SECBINFHSA-L
MW375.39 g/mol
LogP-1.33
Rot. Bonds5

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

(2R)-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanedioate (PubChem CID 135689673) has the molecular formula C15H9N3O5S2-2 and a molecular weight of 375.39 g/mol. Its IUPAC name is (2R)-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanedioate.

Molecular Properties

Compound Name(2R)-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanedioate
PubChem CID135689673
Molecular FormulaC15H9N3O5S2-2
Molecular Weight375.39 g/mol
Exact Mass375.00
IUPAC Name(2R)-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanedioate
SMILESO=C([O-])C[C@H](C(=O)[O-])n1c(O)c(C=C2N=c3ccccc3=N2)sc1=S
InChIInChI=1S/C15H11N3O5S2/c19-12(20)5-9(14(22)23)18-13(21)10(25-15(18)24)6-11-16-7-3-1-2-4-8(7)17-11/h1-4,6,9,21H,5H2,(H,19,20)(H,22,23)/p-2/t9-/m1/s1
InChIKeyMHHQILLCVFZDKO-SECBINFHSA-L
XLogP-1.33
TPSA130.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 5-1.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanedioate?
The IUPAC name of (2R)-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanedioate (CID 135689673) is (2R)-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanedioate.
What is the SMILES notation for (2R)-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanedioate?
The canonical SMILES for (2R)-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanedioate is O=C([O-])C[C@H](C(=O)[O-])n1c(O)c(C=C2N=c3ccccc3=N2)sc1=S.
What is the InChIKey of (2R)-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanedioate?
The InChIKey is MHHQILLCVFZDKO-SECBINFHSA-L. The full InChI is InChI=1S/C15H11N3O5S2/c19-12(20)5-9(14(22)23)18-13(21)10(25-15(18)24)6-11-16-7-3-1-2-4-8(7)17-11/h1-4,6,9,21H,5H2,(H,19,20)(H,22,23)/p-2/t9-/m1/s1.
What are the key properties of (2R)-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanedioate?
(2R)-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanedioate has a molecular weight of 375.39 g/mol, XLogP of -1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanedioate is sourced from PubChem (CID 135689673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).