5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazole-2-thione

C12H7BrN2OS2 — CID 1331075

IUPAC5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazole-2-thione
SMILESOc1[nH]c(=S)sc1C=C1C=Nc2ccc(Br)cc21
InChIInChI=1S/C12H7BrN2OS2/c13-7-1-2-9-8(4-7)6(5-14-9)3-10-11(16)15-12(17)18-10/h1-5,16H,(H,15,17)
InChIKeyWBUQCWWZLDARQB-UHFFFAOYSA-N
MW339.24 g/mol
LogP4.53
Rot. Bonds1

About 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazole-2-thione

5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazole-2-thione (PubChem CID 1331075) has the molecular formula C12H7BrN2OS2 and a molecular weight of 339.24 g/mol. Its IUPAC name is 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazole-2-thione
PubChem CID1331075
Molecular FormulaC12H7BrN2OS2
Molecular Weight339.24 g/mol
Exact Mass337.92
IUPAC Name5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazole-2-thione
SMILESOc1[nH]c(=S)sc1C=C1C=Nc2ccc(Br)cc21
InChIInChI=1S/C12H7BrN2OS2/c13-7-1-2-9-8(4-7)6(5-14-9)3-10-11(16)15-12(17)18-10/h1-5,16H,(H,15,17)
InChIKeyWBUQCWWZLDARQB-UHFFFAOYSA-N
XLogP4.53
TPSA48.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Rhodanine, 5-(3-indolylmethylene)-
CID 135501994
4-[(Z)-(4-bromoindol-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione
CID 136118635
4-[(Z)-(7-bromoindol-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione
CID 136118637
2-[(5Z)-5-[(5-bromo-1H-indol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 135491009
4-[(Z)-(5-bromoindol-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione
CID 135501716
4-[(Z)-(6-bromoindol-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione
CID 136118636
(5Z)-4-hydroxy-5-(1H-indol-3-ylmethylidene)-1,3-thiazole-2(5H)-thione
CID 135420903
(5E)-5-[(5-Bromo-1H-indol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135420901
3-amino-5-[(Z)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione
CID 145952577
5-[(5-Bromoindol-3-yl)methylene]-1,3-thiazolidine-2,4-dione
CID 135504594
5-((1H-Indol-3-yl)methylene)-2-thioxothiazolidin-4-one
CID 1206903
5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 1281647

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
The IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazole-2-thione (CID 1331075) is 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
The canonical SMILES for 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazole-2-thione is Oc1[nH]c(=S)sc1C=C1C=Nc2ccc(Br)cc21.
What is the InChIKey of 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
The InChIKey is WBUQCWWZLDARQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2OS2/c13-7-1-2-9-8(4-7)6(5-14-9)3-10-11(16)15-12(17)18-10/h1-5,16H,(H,15,17).
What are the key properties of 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazole-2-thione has a molecular weight of 339.24 g/mol, XLogP of 4.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 1331075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).