5-[(Z)-(2,5-dimethylindol-3-ylidene)methyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione

C16H16N2OS2 — CID 137268672

IUPAC5-[(Z)-(2,5-dimethylindol-3-ylidene)methyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione
SMILESCCn1c(O)c(/C=C2\C(C)=Nc3ccc(C)cc32)sc1=S
InChIInChI=1S/C16H16N2OS2/c1-4-18-15(19)14(21-16(18)20)8-11-10(3)17-13-6-5-9(2)7-12(11)13/h5-8,19H,4H2,1-3H3/b11-8+
InChIKeyAGUMDJJRZSAVHD-DHZHZOJOSA-N
MW316.45 g/mol
LogP4.96
Rot. Bonds2

About 5-[(Z)-(2,5-dimethylindol-3-ylidene)methyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione

5-[(Z)-(2,5-dimethylindol-3-ylidene)methyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione (PubChem CID 137268672) has the molecular formula C16H16N2OS2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 5-[(Z)-(2,5-dimethylindol-3-ylidene)methyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-[(Z)-(2,5-dimethylindol-3-ylidene)methyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione
PubChem CID137268672
Molecular FormulaC16H16N2OS2
Molecular Weight316.45 g/mol
Exact Mass316.07
IUPAC Name5-[(Z)-(2,5-dimethylindol-3-ylidene)methyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione
SMILESCCn1c(O)c(/C=C2\C(C)=Nc3ccc(C)cc32)sc1=S
InChIInChI=1S/C16H16N2OS2/c1-4-18-15(19)14(21-16(18)20)8-11-10(3)17-13-6-5-9(2)7-12(11)13/h5-8,19H,4H2,1-3H3/b11-8+
InChIKeyAGUMDJJRZSAVHD-DHZHZOJOSA-N
XLogP4.96
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione
CID 1328812
3-benzyl-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135489918
3-(2,4-dichlorophenyl)-5-[(E)-(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione
CID 135436888
5-[(Z)-(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazole-2-thione
CID 135447388
2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 135459114
3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 135648335
4-[5-[(6-ethyl-2-methyl-4-oxoquinolin-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 136647673
3-(3,4-dimethylphenyl)-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135517592
5-(benzimidazol-2-ylidenemethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione
CID 1311812
3-(3-fluorophenyl)-4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 1202043
3-(4-fluorophenyl)-4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135474156
3-cyclohexyl-4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135719271

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(2,5-dimethylindol-3-ylidene)methyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione?
The IUPAC name of 5-[(Z)-(2,5-dimethylindol-3-ylidene)methyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione (CID 137268672) is 5-[(Z)-(2,5-dimethylindol-3-ylidene)methyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione.
What is the SMILES notation for 5-[(Z)-(2,5-dimethylindol-3-ylidene)methyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione?
The canonical SMILES for 5-[(Z)-(2,5-dimethylindol-3-ylidene)methyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione is CCn1c(O)c(/C=C2\C(C)=Nc3ccc(C)cc32)sc1=S.
What is the InChIKey of 5-[(Z)-(2,5-dimethylindol-3-ylidene)methyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione?
The InChIKey is AGUMDJJRZSAVHD-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H16N2OS2/c1-4-18-15(19)14(21-16(18)20)8-11-10(3)17-13-6-5-9(2)7-12(11)13/h5-8,19H,4H2,1-3H3/b11-8+.
What are the key properties of 5-[(Z)-(2,5-dimethylindol-3-ylidene)methyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione?
5-[(Z)-(2,5-dimethylindol-3-ylidene)methyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione has a molecular weight of 316.45 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(2,5-dimethylindol-3-ylidene)methyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione is sourced from PubChem (CID 137268672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).