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

C18H12N4O3S2 — CID 2027868

IUPACN-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-hydroxybenzamide
SMILESO=C(Nn1c(O)c(C=C2N=c3ccccc3=N2)sc1=S)c1cccc(O)c1
InChIInChI=1S/C18H12N4O3S2/c23-11-5-3-4-10(8-11)16(24)21-22-17(25)14(27-18(22)26)9-15-19-12-6-1-2-7-13(12)20-15/h1-9,23,25H,(H,21,24)
InChIKeyABTBRPKXDSOUJV-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.33
Rot. Bonds3

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

N-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-hydroxybenzamide (PubChem CID 2027868) has the molecular formula C18H12N4O3S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-hydroxybenzamide.

Molecular Properties

Compound NameN-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-hydroxybenzamide
PubChem CID2027868
Molecular FormulaC18H12N4O3S2
Molecular Weight396.45 g/mol
Exact Mass396.04
IUPAC NameN-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-hydroxybenzamide
SMILESO=C(Nn1c(O)c(C=C2N=c3ccccc3=N2)sc1=S)c1cccc(O)c1
InChIInChI=1S/C18H12N4O3S2/c23-11-5-3-4-10(8-11)16(24)21-22-17(25)14(27-18(22)26)9-15-19-12-6-1-2-7-13(12)20-15/h1-9,23,25H,(H,21,24)
InChIKeyABTBRPKXDSOUJV-UHFFFAOYSA-N
XLogP2.33
TPSA99.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-nitrobenzamide
CID 135421016
5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione
CID 2034665
(2S)-5-amino-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-5-oxopentanoic acid
CID 136862621
(2R)-5-amino-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-5-oxopentanoic acid
CID 136862622
(2R)-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanedioate
CID 135689673
4-hydroxy-N-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzamide
CID 135924899
N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybenzamide
CID 1226071
N-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]benzamide
CID 135582185
3-hydroxy-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6207167
3-hydroxy-N-[(5Z)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 27432031
N-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybenzamide
CID 6236535
N-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybenzamide
CID 27432021

Frequently Asked Questions

What is the IUPAC name of N-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-hydroxybenzamide?
The IUPAC name of N-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-hydroxybenzamide (CID 2027868) is N-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-hydroxybenzamide.
What is the SMILES notation for N-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-hydroxybenzamide?
The canonical SMILES for N-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-hydroxybenzamide is O=C(Nn1c(O)c(C=C2N=c3ccccc3=N2)sc1=S)c1cccc(O)c1.
What is the InChIKey of N-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-hydroxybenzamide?
The InChIKey is ABTBRPKXDSOUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O3S2/c23-11-5-3-4-10(8-11)16(24)21-22-17(25)14(27-18(22)26)9-15-19-12-6-1-2-7-13(12)20-15/h1-9,23,25H,(H,21,24).
What are the key properties of N-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-hydroxybenzamide?
N-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-hydroxybenzamide has a molecular weight of 396.45 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-hydroxybenzamide is sourced from PubChem (CID 2027868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).