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

C21H16N2OS2 — CID 3108427

IUPAC4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3-prop-2-enyl-1,3-thiazole-2-thione
SMILESC=CCn1c(O)c(C=C2C(c3ccccc3)=Nc3ccccc32)sc1=S
InChIInChI=1S/C21H16N2OS2/c1-2-12-23-20(24)18(26-21(23)25)13-16-15-10-6-7-11-17(15)22-19(16)14-8-4-3-5-9-14/h2-11,13,24H,1,12H2
InChIKeyHINPNMYIWOKZBA-UHFFFAOYSA-N
MW376.51 g/mol
LogP5.85
Rot. Bonds4

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

4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3-prop-2-enyl-1,3-thiazole-2-thione (PubChem CID 3108427) has the molecular formula C21H16N2OS2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3-prop-2-enyl-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3-prop-2-enyl-1,3-thiazole-2-thione
PubChem CID3108427
Molecular FormulaC21H16N2OS2
Molecular Weight376.51 g/mol
Exact Mass376.07
IUPAC Name4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3-prop-2-enyl-1,3-thiazole-2-thione
SMILESC=CCn1c(O)c(C=C2C(c3ccccc3)=Nc3ccccc32)sc1=S
InChIInChI=1S/C21H16N2OS2/c1-2-12-23-20(24)18(26-21(23)25)13-16-15-10-6-7-11-17(15)22-19(16)14-8-4-3-5-9-14/h2-11,13,24H,1,12H2
InChIKeyHINPNMYIWOKZBA-UHFFFAOYSA-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 ≤ 500376.51
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-4-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 171982962
3-benzyl-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135489918
2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 135459114
5-[[2-(4-chlorophenyl)indol-3-ylidene]methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136627717
3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 135648335
4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3H-1,3-thiazol-2-one
CID 136656105
4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione
CID 2355825
1-butyl-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 3313719
4-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 135925046
6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 135904148
3-benzyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione
CID 135490133
(2E)-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 135796462

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3-prop-2-enyl-1,3-thiazole-2-thione?
The IUPAC name of 4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3-prop-2-enyl-1,3-thiazole-2-thione (CID 3108427) is 4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3-prop-2-enyl-1,3-thiazole-2-thione.
What is the SMILES notation for 4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3-prop-2-enyl-1,3-thiazole-2-thione?
The canonical SMILES for 4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3-prop-2-enyl-1,3-thiazole-2-thione is C=CCn1c(O)c(C=C2C(c3ccccc3)=Nc3ccccc32)sc1=S.
What is the InChIKey of 4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3-prop-2-enyl-1,3-thiazole-2-thione?
The InChIKey is HINPNMYIWOKZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2OS2/c1-2-12-23-20(24)18(26-21(23)25)13-16-15-10-6-7-11-17(15)22-19(16)14-8-4-3-5-9-14/h2-11,13,24H,1,12H2.
What are the key properties of 4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3-prop-2-enyl-1,3-thiazole-2-thione?
4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3-prop-2-enyl-1,3-thiazole-2-thione has a molecular weight of 376.51 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 4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3-prop-2-enyl-1,3-thiazole-2-thione is sourced from PubChem (CID 3108427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).