6-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]hexanoic acid

C21H23N3O4S2 — CID 135718271

IUPAC6-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]hexanoic acid
SMILESCC(C(=O)NCCCCCC(=O)O)n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S
InChIInChI=1S/C21H23N3O4S2/c1-13(19(27)22-10-6-2-3-9-18(25)26)24-20(28)17(30-21(24)29)11-14-12-23-16-8-5-4-7-15(14)16/h4-5,7-8,11-13,28H,2-3,6,9-10H2,1H3,(H,22,27)(H,25,26)/b14-11+
InChIKeyYONRSBDBTBHUQU-SDNWHVSQSA-N
MW445.57 g/mol
LogP4.56
Rot. Bonds9

About 6-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]hexanoic acid

6-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]hexanoic acid (PubChem CID 135718271) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 6-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]hexanoic acid
PubChem CID135718271
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name6-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]hexanoic acid
SMILESCC(C(=O)NCCCCCC(=O)O)n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S
InChIInChI=1S/C21H23N3O4S2/c1-13(19(27)22-10-6-2-3-9-18(25)26)24-20(28)17(30-21(24)29)11-14-12-23-16-8-5-4-7-15(14)16/h4-5,7-8,11-13,28H,2-3,6,9-10H2,1H3,(H,22,27)(H,25,26)/b14-11+
InChIKeyYONRSBDBTBHUQU-SDNWHVSQSA-N
XLogP4.56
TPSA103.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]propanoic acid
CID 135718273
(2S)-2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 1202409
2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 2873277
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
(2R)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
CID 135577590
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-[(E)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]acetyl]amino]hexanoic acid
CID 137262310
3-[[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]amino]propanoic acid
CID 135718183
(2R)-2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 136859044

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]hexanoic acid?
The IUPAC name of 6-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]hexanoic acid (CID 135718271) is 6-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]hexanoic acid.
What is the SMILES notation for 6-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]hexanoic acid?
The canonical SMILES for 6-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]hexanoic acid is CC(C(=O)NCCCCCC(=O)O)n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S.
What is the InChIKey of 6-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]hexanoic acid?
The InChIKey is YONRSBDBTBHUQU-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-13(19(27)22-10-6-2-3-9-18(25)26)24-20(28)17(30-21(24)29)11-14-12-23-16-8-5-4-7-15(14)16/h4-5,7-8,11-13,28H,2-3,6,9-10H2,1H3,(H,22,27)(H,25,26)/b14-11+.
What are the key properties of 6-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]hexanoic acid?
6-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]hexanoic acid has a molecular weight of 445.57 g/mol, XLogP of 4.56, 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-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]hexanoic acid is sourced from PubChem (CID 135718271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).