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

C17H16N2O3S2 — CID 135602442

IUPAC2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]pentanoic acid
SMILESCCCC(C(=O)O)n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S
InChIInChI=1S/C17H16N2O3S2/c1-2-5-13(16(21)22)19-15(20)14(24-17(19)23)8-10-9-18-12-7-4-3-6-11(10)12/h3-4,6-9,13,20H,2,5H2,1H3,(H,21,22)/b10-8+
InChIKeyJJXDWIDDUUSPFL-CSKARUKUSA-N
MW360.46 g/mol
LogP4.67
Rot. Bonds5

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

2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]pentanoic acid (PubChem CID 135602442) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]pentanoic acid.

Molecular Properties

Compound Name2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]pentanoic acid
PubChem CID135602442
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Name2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]pentanoic acid
SMILESCCCC(C(=O)O)n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S
InChIInChI=1S/C17H16N2O3S2/c1-2-5-13(16(21)22)19-15(20)14(24-17(19)23)8-10-9-18-12-7-4-3-6-11(10)12/h3-4,6-9,13,20H,2,5H2,1H3,(H,21,22)/b10-8+
InChIKeyJJXDWIDDUUSPFL-CSKARUKUSA-N
XLogP4.67
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.67
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

2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 4992086
(2R)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 135830664
2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 3852208
(2R)-2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 136859044
(2S)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoate
CID 135830604
(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
2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoate
CID 5157201
(2R)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
CID 135577590
4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione
CID 135783846
2-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]propanoic acid
CID 135718273
2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoate
CID 135607770

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]pentanoic acid?
The IUPAC name of 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]pentanoic acid (CID 135602442) is 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]pentanoic acid.
What is the SMILES notation for 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]pentanoic acid?
The canonical SMILES for 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]pentanoic acid is CCCC(C(=O)O)n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S.
What is the InChIKey of 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]pentanoic acid?
The InChIKey is JJXDWIDDUUSPFL-CSKARUKUSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-2-5-13(16(21)22)19-15(20)14(24-17(19)23)8-10-9-18-12-7-4-3-6-11(10)12/h3-4,6-9,13,20H,2,5H2,1H3,(H,21,22)/b10-8+.
What are the key properties of 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]pentanoic acid?
2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]pentanoic acid has a molecular weight of 360.46 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]pentanoic acid is sourced from PubChem (CID 135602442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).