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

C20H14N2O3S2 — CID 135995867

IUPAC2-[4-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-n2c(O)c(C=C3C=Nc4ccccc43)sc2=S)cc1
InChIInChI=1S/C20H14N2O3S2/c23-18(24)9-12-5-7-14(8-6-12)22-19(25)17(27-20(22)26)10-13-11-21-16-4-2-1-3-15(13)16/h1-8,10-11,25H,9H2,(H,23,24)
InChIKeyKWTHSVAOZJKQIQ-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.86
Rot. Bonds4

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

2-[4-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]phenyl]acetic acid (PubChem CID 135995867) has the molecular formula C20H14N2O3S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[4-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]phenyl]acetic acid
PubChem CID135995867
Molecular FormulaC20H14N2O3S2
Molecular Weight394.48 g/mol
Exact Mass394.04
IUPAC Name2-[4-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-n2c(O)c(C=C3C=Nc4ccccc43)sc2=S)cc1
InChIInChI=1S/C20H14N2O3S2/c23-18(24)9-12-5-7-14(8-6-12)22-19(25)17(27-20(22)26)10-13-11-21-16-4-2-1-3-15(13)16/h1-8,10-11,25H,9H2,(H,23,24)
InChIKeyKWTHSVAOZJKQIQ-UHFFFAOYSA-N
XLogP4.86
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-ethylphenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-2-one
CID 137263318
4-hydroxy-5-(indol-3-ylidenemethyl)-3-pyridin-3-yl-1,3-thiazole-2-thione
CID 1322802
(2S)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 135562606
6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 135460372
(2R)-2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 136859044
2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 3852208
10-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]decanoic acid
CID 135948375
4-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
CID 135841282
ethyl 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoate
CID 137266478
(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
3-[[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]amino]propanoic acid
CID 135718183

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]phenyl]acetic acid (CID 135995867) is 2-[4-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]phenyl]acetic acid is O=C(O)Cc1ccc(-n2c(O)c(C=C3C=Nc4ccccc43)sc2=S)cc1.
What is the InChIKey of 2-[4-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]phenyl]acetic acid?
The InChIKey is KWTHSVAOZJKQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3S2/c23-18(24)9-12-5-7-14(8-6-12)22-19(25)17(27-20(22)26)10-13-11-21-16-4-2-1-3-15(13)16/h1-8,10-11,25H,9H2,(H,23,24).
What are the key properties of 2-[4-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]phenyl]acetic acid?
2-[4-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]phenyl]acetic acid has a molecular weight of 394.48 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]phenyl]acetic acid is sourced from PubChem (CID 135995867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).