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

C16H12N2O5S2 — CID 135881834

IUPAC2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)n1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S
InChIInChI=1S/C16H12N2O5S2/c19-13(20)6-11(15(22)23)18-14(21)12(25-16(18)24)5-8-7-17-10-4-2-1-3-9(8)10/h1-5,7,11,21H,6H2,(H,19,20)(H,22,23)/b8-5-
InChIKeyVQFGDXAGDZXOOB-YVMONPNESA-N
MW376.42 g/mol
LogP3.34
Rot. Bonds5

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

2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid (PubChem CID 135881834) has the molecular formula C16H12N2O5S2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid.

Molecular Properties

Compound Name2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
PubChem CID135881834
Molecular FormulaC16H12N2O5S2
Molecular Weight376.42 g/mol
Exact Mass376.02
IUPAC Name2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)n1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S
InChIInChI=1S/C16H12N2O5S2/c19-13(20)6-11(15(22)23)18-14(21)12(25-16(18)24)5-8-7-17-10-4-2-1-3-9(8)10/h1-5,7,11,21H,6H2,(H,19,20)(H,22,23)/b8-5-
InChIKeyVQFGDXAGDZXOOB-YVMONPNESA-N
XLogP3.34
TPSA112.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid?
The IUPAC name of 2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid (CID 135881834) is 2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid.
What is the SMILES notation for 2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid?
The canonical SMILES for 2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid is O=C(O)CC(C(=O)O)n1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S.
What is the InChIKey of 2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid?
The InChIKey is VQFGDXAGDZXOOB-YVMONPNESA-N. The full InChI is InChI=1S/C16H12N2O5S2/c19-13(20)6-11(15(22)23)18-14(21)12(25-16(18)24)5-8-7-17-10-4-2-1-3-9(8)10/h1-5,7,11,21H,6H2,(H,19,20)(H,22,23)/b8-5-.
What are the key properties of 2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid?
2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid has a molecular weight of 376.42 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid is sourced from PubChem (CID 135881834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).