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

C18H12N2OS2 — CID 3108424

IUPAC4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3H-1,3-thiazole-2-thione
SMILESOc1[nH]c(=S)sc1C=C1C(c2ccccc2)=Nc2ccccc21
InChIInChI=1S/C18H12N2OS2/c21-17-15(23-18(22)20-17)10-13-12-8-4-5-9-14(12)19-16(13)11-6-2-1-3-7-11/h1-10,21H,(H,20,22)
InChIKeyCFLBNNIMIHDRDD-UHFFFAOYSA-N
MW336.44 g/mol
LogP5.19
Rot. Bonds2

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

4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3H-1,3-thiazole-2-thione (PubChem CID 3108424) has the molecular formula C18H12N2OS2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3H-1,3-thiazole-2-thione
PubChem CID3108424
Molecular FormulaC18H12N2OS2
Molecular Weight336.44 g/mol
Exact Mass336.04
IUPAC Name4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3H-1,3-thiazole-2-thione
SMILESOc1[nH]c(=S)sc1C=C1C(c2ccccc2)=Nc2ccccc21
InChIInChI=1S/C18H12N2OS2/c21-17-15(23-18(22)20-17)10-13-12-8-4-5-9-14(12)19-16(13)11-6-2-1-3-7-11/h1-10,21H,(H,20,22)
InChIKeyCFLBNNIMIHDRDD-UHFFFAOYSA-N
XLogP5.19
TPSA48.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.44
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3H-1,3-thiazole-2-thione?
The IUPAC name of 4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3H-1,3-thiazole-2-thione (CID 3108424) is 4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3H-1,3-thiazole-2-thione?
The canonical SMILES for 4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3H-1,3-thiazole-2-thione is Oc1[nH]c(=S)sc1C=C1C(c2ccccc2)=Nc2ccccc21.
What is the InChIKey of 4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3H-1,3-thiazole-2-thione?
The InChIKey is CFLBNNIMIHDRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2OS2/c21-17-15(23-18(22)20-17)10-13-12-8-4-5-9-14(12)19-16(13)11-6-2-1-3-7-11/h1-10,21H,(H,20,22).
What are the key properties of 4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3H-1,3-thiazole-2-thione?
4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3H-1,3-thiazole-2-thione has a molecular weight of 336.44 g/mol, XLogP of 5.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 3108424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).