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

C12H7N3O4S2 — CID 3392100

IUPAC3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methyl-5-nitroindol-2-one
SMILESCc1cc([N+](=O)[O-])cc2c1=NC(=O)C=2c1sc(=S)[nH]c1O
InChIInChI=1S/C12H7N3O4S2/c1-4-2-5(15(18)19)3-6-7(10(16)13-8(4)6)9-11(17)14-12(20)21-9/h2-3,17H,1H3,(H,14,20)
InChIKeyOQOPBCUXLKNMGM-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.09
Rot. Bonds2

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

3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methyl-5-nitroindol-2-one (PubChem CID 3392100) has the molecular formula C12H7N3O4S2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methyl-5-nitroindol-2-one.

Molecular Properties

Compound Name3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methyl-5-nitroindol-2-one
PubChem CID3392100
Molecular FormulaC12H7N3O4S2
Molecular Weight321.34 g/mol
Exact Mass320.99
IUPAC Name3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methyl-5-nitroindol-2-one
SMILESCc1cc([N+](=O)[O-])cc2c1=NC(=O)C=2c1sc(=S)[nH]c1O
InChIInChI=1S/C12H7N3O4S2/c1-4-2-5(15(18)19)3-6-7(10(16)13-8(4)6)9-11(17)14-12(20)21-9/h2-3,17H,1H3,(H,14,20)
InChIKeyOQOPBCUXLKNMGM-UHFFFAOYSA-N
XLogP1.09
TPSA108.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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)-7-methyl-5-nitroindol-2-one?
The IUPAC name of 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methyl-5-nitroindol-2-one (CID 3392100) is 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methyl-5-nitroindol-2-one.
What is the SMILES notation for 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methyl-5-nitroindol-2-one?
The canonical SMILES for 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methyl-5-nitroindol-2-one is Cc1cc([N+](=O)[O-])cc2c1=NC(=O)C=2c1sc(=S)[nH]c1O.
What is the InChIKey of 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methyl-5-nitroindol-2-one?
The InChIKey is OQOPBCUXLKNMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O4S2/c1-4-2-5(15(18)19)3-6-7(10(16)13-8(4)6)9-11(17)14-12(20)21-9/h2-3,17H,1H3,(H,14,20).
What are the key properties of 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methyl-5-nitroindol-2-one?
3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methyl-5-nitroindol-2-one has a molecular weight of 321.34 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)-7-methyl-5-nitroindol-2-one is sourced from PubChem (CID 3392100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).