2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

C19H20N2O3S2 — CID 91578175

IUPAC2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESCCN1C(=C=Cc2sc(=S)n(CC(=O)O)c2O)C(C)(C)c2ccccc21
InChIInChI=1S/C19H20N2O3S2/c1-4-20-13-8-6-5-7-12(13)19(2,3)15(20)10-9-14-17(24)21(11-16(22)23)18(25)26-14/h5-9,24H,4,11H2,1-3H3,(H,22,23)
InChIKeyIKEHSFMGOFDZLL-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.38
Rot. Bonds4

About 2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (PubChem CID 91578175) has the molecular formula C19H20N2O3S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
PubChem CID91578175
Molecular FormulaC19H20N2O3S2
Molecular Weight388.51 g/mol
Exact Mass388.09
IUPAC Name2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESCCN1C(=C=Cc2sc(=S)n(CC(=O)O)c2O)C(C)(C)c2ccccc21
InChIInChI=1S/C19H20N2O3S2/c1-4-20-13-8-6-5-7-12(13)19(2,3)15(20)10-9-14-17(24)21(11-16(22)23)18(25)26-14/h5-9,24H,4,11H2,1-3H3,(H,22,23)
InChIKeyIKEHSFMGOFDZLL-UHFFFAOYSA-N
XLogP4.38
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]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

2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]buta-2,3-dienylidene]-1,3-benzothiazol-3-yl]acetic acid
CID 90729183
2-[4-hydroxy-2-sulfanylidene-5-[(4E)-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-1,2,4-trienyl]-1,3-thiazol-3-yl]acetic acid
CID 91079678
methyl 4-[[2-[2-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethenylidene]-3,3-dimethylindol-1-yl]methyl]benzoate
CID 90961395
3-ethyl-5-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)ethenyl]-4-hydroxy-1,3-thiazole-2-thione
CID 90919781
2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 135459114
4-[4-hydroxy-2-sulfanylidene-5-[4-(1,3,3-trimethylindol-2-ylidene)buta-1,2-dienyl]-1,3-thiazol-3-yl]benzoic acid
CID 91393510
2-[4-hydroxy-5-[2-[3-(2-hydroxyethyl)-5-isocyano-1,3-benzothiazol-2-ylidene]ethenyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 90824967
2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-3-methylbut-3-enylidene]-6-methyl-1,3-benzothiazol-3-yl]acetic acid
CID 91435548
2-[5-[2-(3-butyl-5-chloro-6-isocyano-1,3-benzothiazol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 90726121
2-[4-hydroxy-5-[3-(4,4,6,10,10-pentamethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)propa-1,2-dienyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 90906564
2-[4-oxo-2-sulfanylidene-5-[4-(1,3,3-trimethylindol-2-ylidene)but-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 59116320
2,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 163321760

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The IUPAC name of 2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (CID 91578175) is 2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is CCN1C(=C=Cc2sc(=S)n(CC(=O)O)c2O)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The InChIKey is IKEHSFMGOFDZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S2/c1-4-20-13-8-6-5-7-12(13)19(2,3)15(20)10-9-14-17(24)21(11-16(22)23)18(25)26-14/h5-9,24H,4,11H2,1-3H3,(H,22,23).
What are the key properties of 2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid has a molecular weight of 388.51 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 91578175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).