3-benzyl-5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione

C21H18N2OS2 — CID 135504626

IUPAC3-benzyl-5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione
SMILESCCc1cccc2c1N=C/C2=C\c1sc(=S)n(Cc2ccccc2)c1O
InChIInChI=1S/C21H18N2OS2/c1-2-15-9-6-10-17-16(12-22-19(15)17)11-18-20(24)23(21(25)26-18)13-14-7-4-3-5-8-14/h3-12,24H,2,13H2,1H3/b16-11+
InChIKeyPLWIQOUOFMOBAY-LFIBNONCSA-N
MW378.52 g/mol
LogP5.85
Rot. Bonds4

About 3-benzyl-5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione

3-benzyl-5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione (PubChem CID 135504626) has the molecular formula C21H18N2OS2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 3-benzyl-5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-benzyl-5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione
PubChem CID135504626
Molecular FormulaC21H18N2OS2
Molecular Weight378.52 g/mol
Exact Mass378.09
IUPAC Name3-benzyl-5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione
SMILESCCc1cccc2c1N=C/C2=C\c1sc(=S)n(Cc2ccccc2)c1O
InChIInChI=1S/C21H18N2OS2/c1-2-15-9-6-10-17-16(12-22-19(15)17)11-18-20(24)23(21(25)26-18)13-14-7-4-3-5-8-14/h3-12,24H,2,13H2,1H3/b16-11+
InChIKeyPLWIQOUOFMOBAY-LFIBNONCSA-N
XLogP5.85
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzyl-5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione?
The IUPAC name of 3-benzyl-5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione (CID 135504626) is 3-benzyl-5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione.
What is the SMILES notation for 3-benzyl-5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione?
The canonical SMILES for 3-benzyl-5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione is CCc1cccc2c1N=C/C2=C\c1sc(=S)n(Cc2ccccc2)c1O.
What is the InChIKey of 3-benzyl-5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione?
The InChIKey is PLWIQOUOFMOBAY-LFIBNONCSA-N. The full InChI is InChI=1S/C21H18N2OS2/c1-2-15-9-6-10-17-16(12-22-19(15)17)11-18-20(24)23(21(25)26-18)13-14-7-4-3-5-8-14/h3-12,24H,2,13H2,1H3/b16-11+.
What are the key properties of 3-benzyl-5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione?
3-benzyl-5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione has a molecular weight of 378.52 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione is sourced from PubChem (CID 135504626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).