6-[[2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]acetyl]amino]hexanoic acid

C20H21N3O5S — CID 137262310

IUPAC6-[[2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)Cn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=O
InChIInChI=1S/C20H21N3O5S/c24-17(21-9-5-1-2-8-18(25)26)12-23-19(27)16(29-20(23)28)10-13-11-22-15-7-4-3-6-14(13)15/h3-4,6-7,10-11,27H,1-2,5,8-9,12H2,(H,21,24)(H,25,26)/b13-10-
InChIKeyDQNKVRLWISGTKD-RAXLEYEMSA-N
MW415.47 g/mol
LogP2.63
Rot. Bonds9

About 6-[[2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]acetyl]amino]hexanoic acid

6-[[2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]acetyl]amino]hexanoic acid (PubChem CID 137262310) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 6-[[2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]acetyl]amino]hexanoic acid
PubChem CID137262310
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name6-[[2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)Cn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=O
InChIInChI=1S/C20H21N3O5S/c24-17(21-9-5-1-2-8-18(25)26)12-23-19(27)16(29-20(23)28)10-13-11-22-15-7-4-3-6-14(13)15/h3-4,6-7,10-11,27H,1-2,5,8-9,12H2,(H,21,24)(H,25,26)/b13-10-
InChIKeyDQNKVRLWISGTKD-RAXLEYEMSA-N
XLogP2.63
TPSA120.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[[2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]acetyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]hexanoic acid
CID 135757133
4-[6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoylamino]butanoic acid
CID 135718251
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
6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 135460372
10-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]decanoic acid
CID 135948375
6-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]hexanoic acid
CID 135718271
3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide
CID 4898489
N-(3-chloro-4-methylphenyl)-2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]acetamide
CID 4168442
N-(5-chloro-2-methylphenyl)-2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]acetamide
CID 137068640
ethyl 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]acetate
CID 135440828
N-(2,4-difluorophenyl)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]acetamide
CID 135614510

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]acetyl]amino]hexanoic acid (CID 137262310) is 6-[[2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]acetyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)Cn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=O.
What is the InChIKey of 6-[[2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]acetyl]amino]hexanoic acid?
The InChIKey is DQNKVRLWISGTKD-RAXLEYEMSA-N. The full InChI is InChI=1S/C20H21N3O5S/c24-17(21-9-5-1-2-8-18(25)26)12-23-19(27)16(29-20(23)28)10-13-11-22-15-7-4-3-6-14(13)15/h3-4,6-7,10-11,27H,1-2,5,8-9,12H2,(H,21,24)(H,25,26)/b13-10-.
What are the key properties of 6-[[2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]acetyl]amino]hexanoic acid?
6-[[2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]acetyl]amino]hexanoic acid has a molecular weight of 415.47 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 137262310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).