3-(3-anilino-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-bromoindol-2-one

C17H10BrN3O2S2 — CID 1373179

IUPAC3-(3-anilino-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-bromoindol-2-one
SMILESO=C1N=c2ccc(Br)cc2=C1c1sc(=S)n(Nc2ccccc2)c1O
InChIInChI=1S/C17H10BrN3O2S2/c18-9-6-7-12-11(8-9)13(15(22)19-12)14-16(23)21(17(24)25-14)20-10-4-2-1-3-5-10/h1-8,20,23H
InChIKeyVRFCEHBFNMGIFI-UHFFFAOYSA-N
MW432.32 g/mol
LogP2.98
Rot. Bonds3

About 3-(3-anilino-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-bromoindol-2-one

3-(3-anilino-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-bromoindol-2-one (PubChem CID 1373179) has the molecular formula C17H10BrN3O2S2 and a molecular weight of 432.32 g/mol. Its IUPAC name is 3-(3-anilino-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-bromoindol-2-one.

Molecular Properties

Compound Name3-(3-anilino-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-bromoindol-2-one
PubChem CID1373179
Molecular FormulaC17H10BrN3O2S2
Molecular Weight432.32 g/mol
Exact Mass430.94
IUPAC Name3-(3-anilino-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-bromoindol-2-one
SMILESO=C1N=c2ccc(Br)cc2=C1c1sc(=S)n(Nc2ccccc2)c1O
InChIInChI=1S/C17H10BrN3O2S2/c18-9-6-7-12-11(8-9)13(15(22)19-12)14-16(23)21(17(24)25-14)20-10-4-2-1-3-5-10/h1-8,20,23H
InChIKeyVRFCEHBFNMGIFI-UHFFFAOYSA-N
XLogP2.98
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 52.98
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 3-(3-anilino-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-bromoindol-2-one?
The IUPAC name of 3-(3-anilino-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-bromoindol-2-one (CID 1373179) is 3-(3-anilino-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-bromoindol-2-one.
What is the SMILES notation for 3-(3-anilino-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-bromoindol-2-one?
The canonical SMILES for 3-(3-anilino-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-bromoindol-2-one is O=C1N=c2ccc(Br)cc2=C1c1sc(=S)n(Nc2ccccc2)c1O.
What is the InChIKey of 3-(3-anilino-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-bromoindol-2-one?
The InChIKey is VRFCEHBFNMGIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrN3O2S2/c18-9-6-7-12-11(8-9)13(15(22)19-12)14-16(23)21(17(24)25-14)20-10-4-2-1-3-5-10/h1-8,20,23H.
What are the key properties of 3-(3-anilino-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-bromoindol-2-one?
3-(3-anilino-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-bromoindol-2-one has a molecular weight of 432.32 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-anilino-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-bromoindol-2-one is sourced from PubChem (CID 1373179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).