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

C20H14N2O4S2 — CID 136920037

IUPAC3-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
SMILESCOc1ccc2c(c1)C(=Cc1sc(=S)n(-c3cccc(C(=O)O)c3)c1O)C=N2
InChIInChI=1S/C20H14N2O4S2/c1-26-14-5-6-16-15(9-14)12(10-21-16)8-17-18(23)22(20(27)28-17)13-4-2-3-11(7-13)19(24)25/h2-10,23H,1H3,(H,24,25)
InChIKeyKBYISYALLCQJSN-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.94
Rot. Bonds4

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

3-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid (PubChem CID 136920037) has the molecular formula C20H14N2O4S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 3-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
PubChem CID136920037
Molecular FormulaC20H14N2O4S2
Molecular Weight410.48 g/mol
Exact Mass410.04
IUPAC Name3-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
SMILESCOc1ccc2c(c1)C(=Cc1sc(=S)n(-c3cccc(C(=O)O)c3)c1O)C=N2
InChIInChI=1S/C20H14N2O4S2/c1-26-14-5-6-16-15(9-14)12(10-21-16)8-17-18(23)22(20(27)28-17)13-4-2-3-11(7-13)19(24)25/h2-10,23H,1H3,(H,24,25)
InChIKeyKBYISYALLCQJSN-UHFFFAOYSA-N
XLogP4.94
TPSA84.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.94
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
4-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 4898250
4-hydroxy-N-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzamide
CID 135924899
(3Z)-3-[[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one
CID 136663131
4-hydroxy-5-[(Z)-(6-methoxyindol-3-ylidene)methyl]-3-methyl-1,3-thiazole-2-thione
CID 135778482
4-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
CID 135841282
(3Z)-3-[[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one
CID 136663133
2-[4-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]phenyl]acetic acid
CID 135995867
6-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136594259
3-(furan-2-ylmethyl)-4-hydroxy-5-[(E)-(6-methoxyindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135652843
2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 2873277
5-[(E)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-3-pyridin-3-yl-1,3-thiazole-2-thione
CID 135991435

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid?
The IUPAC name of 3-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid (CID 136920037) is 3-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid?
The canonical SMILES for 3-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid is COc1ccc2c(c1)C(=Cc1sc(=S)n(-c3cccc(C(=O)O)c3)c1O)C=N2.
What is the InChIKey of 3-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid?
The InChIKey is KBYISYALLCQJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4S2/c1-26-14-5-6-16-15(9-14)12(10-21-16)8-17-18(23)22(20(27)28-17)13-4-2-3-11(7-13)19(24)25/h2-10,23H,1H3,(H,24,25).
What are the key properties of 3-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid?
3-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid has a molecular weight of 410.48 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid is sourced from PubChem (CID 136920037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).