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

C20H14N2O3S2 — CID 2867715

IUPAC2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)n1c(O)c(C=C2C=Nc3ccccc32)sc1=S
InChIInChI=1S/C20H14N2O3S2/c23-18-16(10-13-11-21-15-9-5-4-8-14(13)15)27-20(26)22(18)17(19(24)25)12-6-2-1-3-7-12/h1-11,17,23H,(H,24,25)
InChIKeyRKYMEKTWISESKU-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.92
Rot. Bonds4

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

2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid (PubChem CID 2867715) has the molecular formula C20H14N2O3S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid
PubChem CID2867715
Molecular FormulaC20H14N2O3S2
Molecular Weight394.48 g/mol
Exact Mass394.04
IUPAC Name2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)n1c(O)c(C=C2C=Nc3ccccc32)sc1=S
InChIInChI=1S/C20H14N2O3S2/c23-18-16(10-13-11-21-15-9-5-4-8-14(13)15)27-20(26)22(18)17(19(24)25)12-6-2-1-3-7-12/h1-11,17,23H,(H,24,25)
InChIKeyRKYMEKTWISESKU-UHFFFAOYSA-N
XLogP4.92
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 ≤ 54.92
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

6-(5-((1H-indol-3-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)hexanoic acid
CID 135993357
6-[4-Hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 1646304
2-[(5Z)-5-(1H-indol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 135441783
2-[4-Hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 4992086
2-[4-Hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid
CID 3805865
2-[4-Hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 3852208
2-(5-(1H-Indol-3-ylmethylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-YL)pentanoic acid
CID 135602442
2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 135881834
Ethyl 2-[5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate
CID 137004508
2-[5-[(E)-(5-fluoro-2-methoxycarbonylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoic acid
CID 168058292
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]-3-methylbutanoate
CID 4693107

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid?
The IUPAC name of 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid (CID 2867715) is 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid is O=C(O)C(c1ccccc1)n1c(O)c(C=C2C=Nc3ccccc32)sc1=S.
What is the InChIKey of 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid?
The InChIKey is RKYMEKTWISESKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3S2/c23-18-16(10-13-11-21-15-9-5-4-8-14(13)15)27-20(26)22(18)17(19(24)25)12-6-2-1-3-7-12/h1-11,17,23H,(H,24,25).
What are the key properties of 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid?
2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid has a molecular weight of 394.48 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetic acid is sourced from PubChem (CID 2867715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).