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

C22H25N3O4S2 — CID 135757133

IUPAC6-[4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CCCn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S
InChIInChI=1S/C22H25N3O4S2/c26-19(23-11-5-1-2-10-20(27)28)9-6-12-25-21(29)18(31-22(25)30)13-15-14-24-17-8-4-3-7-16(15)17/h3-4,7-8,13-14,29H,1-2,5-6,9-12H2,(H,23,26)(H,27,28)/b15-13-
InChIKeyPTIJPASVRBGMNH-SQFISAMPSA-N
MW459.59 g/mol
LogP4.78
Rot. Bonds11

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

6-[4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]hexanoic acid (PubChem CID 135757133) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 6-[4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]hexanoic acid
PubChem CID135757133
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name6-[4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CCCn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S
InChIInChI=1S/C22H25N3O4S2/c26-19(23-11-5-1-2-10-20(27)28)9-6-12-25-21(29)18(31-22(25)30)13-15-14-24-17-8-4-3-7-16(15)17/h3-4,7-8,13-14,29H,1-2,5-6,9-12H2,(H,23,26)(H,27,28)/b15-13-
InChIKeyPTIJPASVRBGMNH-SQFISAMPSA-N
XLogP4.78
TPSA103.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.78
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

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
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
N-benzyl-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide
CID 135732693
6-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]hexanoic acid
CID 135718271
3-hexyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
CID 135719223
4-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 4898250
ethyl 4-[4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]benzoate
CID 135718221
N-(4-chlorophenyl)-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide
CID 135732676

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]hexanoic acid?
The IUPAC name of 6-[4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]hexanoic acid (CID 135757133) is 6-[4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]hexanoic acid.
What is the SMILES notation for 6-[4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]hexanoic acid?
The canonical SMILES for 6-[4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]hexanoic acid is O=C(O)CCCCCNC(=O)CCCn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S.
What is the InChIKey of 6-[4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]hexanoic acid?
The InChIKey is PTIJPASVRBGMNH-SQFISAMPSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c26-19(23-11-5-1-2-10-20(27)28)9-6-12-25-21(29)18(31-22(25)30)13-15-14-24-17-8-4-3-7-16(15)17/h3-4,7-8,13-14,29H,1-2,5-6,9-12H2,(H,23,26)(H,27,28)/b15-13-.
What are the key properties of 6-[4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]hexanoic acid?
6-[4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]hexanoic acid has a molecular weight of 459.59 g/mol, XLogP of 4.78, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]hexanoic acid is sourced from PubChem (CID 135757133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).