3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanal

C14H10N2O3S2 — CID 169445189

IUPAC3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanal
SMILESO=CCCn1c(O)c(C2=c3ccccc3=NC2=O)sc1=S
InChIInChI=1S/C14H10N2O3S2/c17-7-3-6-16-13(19)11(21-14(16)20)10-8-4-1-2-5-9(8)15-12(10)18/h1-2,4-5,7,19H,3,6H2
InChIKeyHYQMMBCEZHEBDN-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.93
Rot. Bonds4

About 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanal

3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanal (PubChem CID 169445189) has the molecular formula C14H10N2O3S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanal.

Molecular Properties

Compound Name3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanal
PubChem CID169445189
Molecular FormulaC14H10N2O3S2
Molecular Weight318.38 g/mol
Exact Mass318.01
IUPAC Name3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanal
SMILESO=CCCn1c(O)c(C2=c3ccccc3=NC2=O)sc1=S
InChIInChI=1S/C14H10N2O3S2/c17-7-3-6-16-13(19)11(21-14(16)20)10-8-4-1-2-5-9(8)15-12(10)18/h1-2,4-5,7,19H,3,6H2
InChIKeyHYQMMBCEZHEBDN-UHFFFAOYSA-N
XLogP0.93
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanal?
The IUPAC name of 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanal (CID 169445189) is 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanal.
What is the SMILES notation for 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanal?
The canonical SMILES for 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanal is O=CCCn1c(O)c(C2=c3ccccc3=NC2=O)sc1=S.
What is the InChIKey of 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanal?
The InChIKey is HYQMMBCEZHEBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S2/c17-7-3-6-16-13(19)11(21-14(16)20)10-8-4-1-2-5-9(8)15-12(10)18/h1-2,4-5,7,19H,3,6H2.
What are the key properties of 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanal?
3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanal has a molecular weight of 318.38 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanal is sourced from PubChem (CID 169445189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).