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

C20H16N2O2S2 — CID 1238532

IUPAC4-hydroxy-3-(4-methoxyphenyl)-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
SMILESCOc1ccc(-n2c(O)c(C=C3C(C)=Nc4ccccc43)sc2=S)cc1
InChIInChI=1S/C20H16N2O2S2/c1-12-16(15-5-3-4-6-17(15)21-12)11-18-19(23)22(20(25)26-18)13-7-9-14(24-2)10-8-13/h3-11,23H,1-2H3
InChIKeyHASDTTLDCZZKMP-UHFFFAOYSA-N
MW380.49 g/mol
LogP5.63
Rot. Bonds3

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

4-hydroxy-3-(4-methoxyphenyl)-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione (PubChem CID 1238532) has the molecular formula C20H16N2O2S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-hydroxy-3-(4-methoxyphenyl)-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-3-(4-methoxyphenyl)-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
PubChem CID1238532
Molecular FormulaC20H16N2O2S2
Molecular Weight380.49 g/mol
Exact Mass380.07
IUPAC Name4-hydroxy-3-(4-methoxyphenyl)-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
SMILESCOc1ccc(-n2c(O)c(C=C3C(C)=Nc4ccccc43)sc2=S)cc1
InChIInChI=1S/C20H16N2O2S2/c1-12-16(15-5-3-4-6-17(15)21-12)11-18-19(23)22(20(25)26-18)13-7-9-14(24-2)10-8-13/h3-11,23H,1-2H3
InChIKeyHASDTTLDCZZKMP-UHFFFAOYSA-N
XLogP5.63
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione?
The IUPAC name of 4-hydroxy-3-(4-methoxyphenyl)-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione (CID 1238532) is 4-hydroxy-3-(4-methoxyphenyl)-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 4-hydroxy-3-(4-methoxyphenyl)-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione?
The canonical SMILES for 4-hydroxy-3-(4-methoxyphenyl)-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione is COc1ccc(-n2c(O)c(C=C3C(C)=Nc4ccccc43)sc2=S)cc1.
What is the InChIKey of 4-hydroxy-3-(4-methoxyphenyl)-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione?
The InChIKey is HASDTTLDCZZKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S2/c1-12-16(15-5-3-4-6-17(15)21-12)11-18-19(23)22(20(25)26-18)13-7-9-14(24-2)10-8-13/h3-11,23H,1-2H3.
What are the key properties of 4-hydroxy-3-(4-methoxyphenyl)-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione?
4-hydroxy-3-(4-methoxyphenyl)-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione has a molecular weight of 380.49 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(4-methoxyphenyl)-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 1238532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).