3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-5-iodoindol-2-one

C11H5IN2O2S2 — CID 1381471

IUPAC3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-5-iodoindol-2-one
SMILESO=C1N=c2ccc(I)cc2=C1c1sc(=S)[nH]c1O
InChIInChI=1S/C11H5IN2O2S2/c12-4-1-2-6-5(3-4)7(9(15)13-6)8-10(16)14-11(17)18-8/h1-3,16H,(H,14,17)
InChIKeyHMUQAKTVJFBDBM-UHFFFAOYSA-N
MW388.21 g/mol
LogP1.47
Rot. Bonds1

About 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-5-iodoindol-2-one

3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-5-iodoindol-2-one (PubChem CID 1381471) has the molecular formula C11H5IN2O2S2 and a molecular weight of 388.21 g/mol. Its IUPAC name is 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-5-iodoindol-2-one.

Molecular Properties

Compound Name3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-5-iodoindol-2-one
PubChem CID1381471
Molecular FormulaC11H5IN2O2S2
Molecular Weight388.21 g/mol
Exact Mass387.88
IUPAC Name3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-5-iodoindol-2-one
SMILESO=C1N=c2ccc(I)cc2=C1c1sc(=S)[nH]c1O
InChIInChI=1S/C11H5IN2O2S2/c12-4-1-2-6-5(3-4)7(9(15)13-6)8-10(16)14-11(17)18-8/h1-3,16H,(H,14,17)
InChIKeyHMUQAKTVJFBDBM-UHFFFAOYSA-N
XLogP1.47
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-2-sulfanylidene-3H-1,3-thiazol-5-yl)-5-iodoindol-2-one?
The IUPAC name of 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-5-iodoindol-2-one (CID 1381471) is 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-5-iodoindol-2-one.
What is the SMILES notation for 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-5-iodoindol-2-one?
The canonical SMILES for 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-5-iodoindol-2-one is O=C1N=c2ccc(I)cc2=C1c1sc(=S)[nH]c1O.
What is the InChIKey of 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-5-iodoindol-2-one?
The InChIKey is HMUQAKTVJFBDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5IN2O2S2/c12-4-1-2-6-5(3-4)7(9(15)13-6)8-10(16)14-11(17)18-8/h1-3,16H,(H,14,17).
What are the key properties of 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-5-iodoindol-2-one?
3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-5-iodoindol-2-one has a molecular weight of 388.21 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-5-iodoindol-2-one is sourced from PubChem (CID 1381471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).