4-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid

C17H16N2O4S2 — CID 4898250

IUPAC4-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
SMILESCOc1ccc2c(c1)C(=Cc1sc(=S)n(CCCC(=O)O)c1O)C=N2
InChIInChI=1S/C17H16N2O4S2/c1-23-11-4-5-13-12(8-11)10(9-18-13)7-14-16(22)19(17(24)25-14)6-2-3-15(20)21/h4-5,7-9,22H,2-3,6H2,1H3,(H,20,21)
InChIKeyVHFTWOTYASIFBT-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.11
Rot. Bonds6

About 4-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid

4-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid (PubChem CID 4898250) has the molecular formula C17H16N2O4S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
PubChem CID4898250
Molecular FormulaC17H16N2O4S2
Molecular Weight376.46 g/mol
Exact Mass376.06
IUPAC Name4-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
SMILESCOc1ccc2c(c1)C(=Cc1sc(=S)n(CCCC(=O)O)c1O)C=N2
InChIInChI=1S/C17H16N2O4S2/c1-23-11-4-5-13-12(8-11)10(9-18-13)7-14-16(22)19(17(24)25-14)6-2-3-15(20)21/h4-5,7-9,22H,2-3,6H2,1H3,(H,20,21)
InChIKeyVHFTWOTYASIFBT-UHFFFAOYSA-N
XLogP4.11
TPSA84.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 4974523
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-[4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]hexanoic acid
CID 135757133
5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[(4-methoxyphenyl)methyl]-1,3-thiazole-2-thione
CID 137126764
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-hexyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
CID 135719223
4-hydroxy-N-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzamide
CID 135924899
4-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 135925046
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
The IUPAC name of 4-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid (CID 4898250) is 4-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid.
What is the SMILES notation for 4-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
The canonical SMILES for 4-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid is COc1ccc2c(c1)C(=Cc1sc(=S)n(CCCC(=O)O)c1O)C=N2.
What is the InChIKey of 4-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
The InChIKey is VHFTWOTYASIFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S2/c1-23-11-4-5-13-12(8-11)10(9-18-13)7-14-16(22)19(17(24)25-14)6-2-3-15(20)21/h4-5,7-9,22H,2-3,6H2,1H3,(H,20,21).
What are the key properties of 4-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
4-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid has a molecular weight of 376.46 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid is sourced from PubChem (CID 4898250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).