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

C17H15BrN2O2S2 — CID 137065323

IUPAC5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-2-thione
SMILESOc1c(C=C2C=Nc3ccc(Br)cc32)sc(=S)n1C[C@@H]1CCCO1
InChIInChI=1S/C17H15BrN2O2S2/c18-11-3-4-14-13(7-11)10(8-19-14)6-15-16(21)20(17(23)24-15)9-12-2-1-5-22-12/h3-4,6-8,12,21H,1-2,5,9H2/t12-/m0/s1
InChIKeyBKJOIEDLXALWMT-LBPRGKRZSA-N
MW423.36 g/mol
LogP5.18
Rot. Bonds3

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

5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-2-thione (PubChem CID 137065323) has the molecular formula C17H15BrN2O2S2 and a molecular weight of 423.36 g/mol. Its IUPAC name is 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-2-thione
PubChem CID137065323
Molecular FormulaC17H15BrN2O2S2
Molecular Weight423.36 g/mol
Exact Mass421.98
IUPAC Name5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-2-thione
SMILESOc1c(C=C2C=Nc3ccc(Br)cc32)sc(=S)n1C[C@@H]1CCCO1
InChIInChI=1S/C17H15BrN2O2S2/c18-11-3-4-14-13(7-11)10(8-19-14)6-15-16(21)20(17(23)24-15)9-12-2-1-5-22-12/h3-4,6-8,12,21H,1-2,5,9H2/t12-/m0/s1
InChIKeyBKJOIEDLXALWMT-LBPRGKRZSA-N
XLogP5.18
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.36
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one
CID 137168006
6-hydroxy-5-(indol-3-ylidenemethyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-dione
CID 882217
4-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 4898250
5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile
CID 135905590
5-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-hydroxy-3-(oxolan-2-ylmethyl)-1,3-thiazole-2-thione
CID 135649237
10-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]decanoic acid
CID 135948375
6-bromo-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione
CID 43659817
(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27301509
3-anilino-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
CID 137258007
6-[4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]hexanoic acid
CID 135757133
5-[(3-bromophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3113860
(5E)-5-[(3-bromophenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1409862

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-2-thione?
The IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-2-thione (CID 137065323) is 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-2-thione?
The canonical SMILES for 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-2-thione is Oc1c(C=C2C=Nc3ccc(Br)cc32)sc(=S)n1C[C@@H]1CCCO1.
What is the InChIKey of 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-2-thione?
The InChIKey is BKJOIEDLXALWMT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H15BrN2O2S2/c18-11-3-4-14-13(7-11)10(8-19-14)6-15-16(21)20(17(23)24-15)9-12-2-1-5-22-12/h3-4,6-8,12,21H,1-2,5,9H2/t12-/m0/s1.
What are the key properties of 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-2-thione?
5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-2-thione has a molecular weight of 423.36 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 137065323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).