N-benzyl-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide

C22H19N3O2S2 — CID 135732693

IUPACN-benzyl-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide
SMILESO=C(CCn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S)NCc1ccccc1
InChIInChI=1S/C22H19N3O2S2/c26-20(24-13-15-6-2-1-3-7-15)10-11-25-21(27)19(29-22(25)28)12-16-14-23-18-9-5-4-8-17(16)18/h1-9,12,14,27H,10-11,13H2,(H,24,26)/b16-12-
InChIKeyGVIBSZHUIOOJDS-VBKFSLOCSA-N
MW421.55 g/mol
LogP4.95
Rot. Bonds6

About N-benzyl-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide

N-benzyl-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide (PubChem CID 135732693) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-benzyl-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide
PubChem CID135732693
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC NameN-benzyl-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide
SMILESO=C(CCn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S)NCc1ccccc1
InChIInChI=1S/C22H19N3O2S2/c26-20(24-13-15-6-2-1-3-7-15)10-11-25-21(27)19(29-22(25)28)12-16-14-23-18-9-5-4-8-17(16)18/h1-9,12,14,27H,10-11,13H2,(H,24,26)/b16-12-
InChIKeyGVIBSZHUIOOJDS-VBKFSLOCSA-N
XLogP4.95
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[6-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoylamino]butanoic acid
CID 135757156
3-[[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]amino]propanoic acid
CID 135718183
3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-sulfamoylphenyl)propanamide
CID 135732685
3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 135732679
3-hexyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
CID 135719223
4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 135757122
4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-nitrophenyl)butanamide
CID 135718225
3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide
CID 4898489
3-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)propanamide
CID 135678608
N-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]pentanamide
CID 135450543
ethyl 4-[4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]benzoate
CID 135718221
3-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 4974523

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide?
The IUPAC name of N-benzyl-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide (CID 135732693) is N-benzyl-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide.
What is the SMILES notation for N-benzyl-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide?
The canonical SMILES for N-benzyl-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide is O=C(CCn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide?
The InChIKey is GVIBSZHUIOOJDS-VBKFSLOCSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c26-20(24-13-15-6-2-1-3-7-15)10-11-25-21(27)19(29-22(25)28)12-16-14-23-18-9-5-4-8-17(16)18/h1-9,12,14,27H,10-11,13H2,(H,24,26)/b16-12-.
What are the key properties of N-benzyl-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide?
N-benzyl-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide has a molecular weight of 421.55 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide is sourced from PubChem (CID 135732693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).