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

C14H10N2O3S2 — CID 135441783

IUPAC2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S
InChIInChI=1S/C14H10N2O3S2/c17-12(18)7-16-13(19)11(21-14(16)20)5-8-6-15-10-4-2-1-3-9(8)10/h1-6,19H,7H2,(H,17,18)/b8-5-
InChIKeyNWAKIGGEFKLHPE-YVMONPNESA-N
MW318.38 g/mol
LogP3.33
Rot. Bonds3

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

2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (PubChem CID 135441783) has the molecular formula C14H10N2O3S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
PubChem CID135441783
Molecular FormulaC14H10N2O3S2
Molecular Weight318.38 g/mol
Exact Mass318.01
IUPAC Name2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S
InChIInChI=1S/C14H10N2O3S2/c17-12(18)7-16-13(19)11(21-14(16)20)5-8-6-15-10-4-2-1-3-9(8)10/h1-6,19H,7H2,(H,17,18)/b8-5-
InChIKeyNWAKIGGEFKLHPE-YVMONPNESA-N
XLogP3.33
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]acetic acid?
The IUPAC name of 2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (CID 135441783) is 2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is O=C(O)Cn1c(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]acetic acid?
The InChIKey is NWAKIGGEFKLHPE-YVMONPNESA-N. The full InChI is InChI=1S/C14H10N2O3S2/c17-12(18)7-16-13(19)11(21-14(16)20)5-8-6-15-10-4-2-1-3-9(8)10/h1-6,19H,7H2,(H,17,18)/b8-5-.
What are the key properties of 2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid has a molecular weight of 318.38 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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]acetic acid is sourced from PubChem (CID 135441783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).