5-bromo-3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one

C12H7BrN2O2S2 — CID 1377592

IUPAC5-bromo-3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one
SMILESCc1cc(Br)cc2c1=NC(=O)C=2c1sc(=S)[nH]c1O
InChIInChI=1S/C12H7BrN2O2S2/c1-4-2-5(13)3-6-7(10(16)14-8(4)6)9-11(17)15-12(18)19-9/h2-3,17H,1H3,(H,15,18)
InChIKeyLOVNGMHIRITVRG-UHFFFAOYSA-N
MW355.24 g/mol
LogP1.94
Rot. Bonds1

About 5-bromo-3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one

5-bromo-3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one (PubChem CID 1377592) has the molecular formula C12H7BrN2O2S2 and a molecular weight of 355.24 g/mol. Its IUPAC name is 5-bromo-3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one.

Molecular Properties

Compound Name5-bromo-3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one
PubChem CID1377592
Molecular FormulaC12H7BrN2O2S2
Molecular Weight355.24 g/mol
Exact Mass353.91
IUPAC Name5-bromo-3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one
SMILESCc1cc(Br)cc2c1=NC(=O)C=2c1sc(=S)[nH]c1O
InChIInChI=1S/C12H7BrN2O2S2/c1-4-2-5(13)3-6-7(10(16)14-8(4)6)9-11(17)15-12(18)19-9/h2-3,17H,1H3,(H,15,18)
InChIKeyLOVNGMHIRITVRG-UHFFFAOYSA-N
XLogP1.94
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-bromo-3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one?
The IUPAC name of 5-bromo-3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one (CID 1377592) is 5-bromo-3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one.
What is the SMILES notation for 5-bromo-3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one?
The canonical SMILES for 5-bromo-3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one is Cc1cc(Br)cc2c1=NC(=O)C=2c1sc(=S)[nH]c1O.
What is the InChIKey of 5-bromo-3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one?
The InChIKey is LOVNGMHIRITVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2O2S2/c1-4-2-5(13)3-6-7(10(16)14-8(4)6)9-11(17)15-12(18)19-9/h2-3,17H,1H3,(H,15,18).
What are the key properties of 5-bromo-3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one?
5-bromo-3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one has a molecular weight of 355.24 g/mol, XLogP of 1.94, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methylindol-2-one is sourced from PubChem (CID 1377592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).