4-hydroxy-3-(4-methoxyphenyl)-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1H-imidazole-2-thione

C20H17N3O2S — CID 135435736

IUPAC4-hydroxy-3-(4-methoxyphenyl)-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1H-imidazole-2-thione
SMILESCOc1ccc(-n2c(O)c(/C=C3\C(C)=Nc4ccccc43)[nH]c2=S)cc1
InChIInChI=1S/C20H17N3O2S/c1-12-16(15-5-3-4-6-17(15)21-12)11-18-19(24)23(20(26)22-18)13-7-9-14(25-2)10-8-13/h3-11,24H,1-2H3,(H,22,26)/b16-11+
InChIKeySHNCKRPWPSTCCA-LFIBNONCSA-N
MW363.44 g/mol
LogP4.90
Rot. Bonds3

About 4-hydroxy-3-(4-methoxyphenyl)-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1H-imidazole-2-thione

4-hydroxy-3-(4-methoxyphenyl)-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1H-imidazole-2-thione (PubChem CID 135435736) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-hydroxy-3-(4-methoxyphenyl)-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-3-(4-methoxyphenyl)-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1H-imidazole-2-thione
PubChem CID135435736
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name4-hydroxy-3-(4-methoxyphenyl)-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1H-imidazole-2-thione
SMILESCOc1ccc(-n2c(O)c(/C=C3\C(C)=Nc4ccccc43)[nH]c2=S)cc1
InChIInChI=1S/C20H17N3O2S/c1-12-16(15-5-3-4-6-17(15)21-12)11-18-19(24)23(20(26)22-18)13-7-9-14(25-2)10-8-13/h3-11,24H,1-2H3,(H,22,26)/b16-11+
InChIKeySHNCKRPWPSTCCA-LFIBNONCSA-N
XLogP4.90
TPSA62.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.90
H-Bond Donors ≤ 52
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 4-hydroxy-3-(4-methoxyphenyl)-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1H-imidazole-2-thione?
The IUPAC name of 4-hydroxy-3-(4-methoxyphenyl)-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1H-imidazole-2-thione (CID 135435736) is 4-hydroxy-3-(4-methoxyphenyl)-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-hydroxy-3-(4-methoxyphenyl)-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-hydroxy-3-(4-methoxyphenyl)-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1H-imidazole-2-thione is COc1ccc(-n2c(O)c(/C=C3\C(C)=Nc4ccccc43)[nH]c2=S)cc1.
What is the InChIKey of 4-hydroxy-3-(4-methoxyphenyl)-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1H-imidazole-2-thione?
The InChIKey is SHNCKRPWPSTCCA-LFIBNONCSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-12-16(15-5-3-4-6-17(15)21-12)11-18-19(24)23(20(26)22-18)13-7-9-14(25-2)10-8-13/h3-11,24H,1-2H3,(H,22,26)/b16-11+.
What are the key properties of 4-hydroxy-3-(4-methoxyphenyl)-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1H-imidazole-2-thione?
4-hydroxy-3-(4-methoxyphenyl)-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1H-imidazole-2-thione has a molecular weight of 363.44 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(4-methoxyphenyl)-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 135435736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).