methyl (3E)-3-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-fluoroindole-2-carboxylate

C21H15FN2O3S2 — CID 135653018

IUPACmethyl (3E)-3-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-fluoroindole-2-carboxylate
SMILESCOC(=O)C1=Nc2ccc(F)cc2/C1=C\c1sc(=S)n(Cc2ccccc2)c1O
InChIInChI=1S/C21H15FN2O3S2/c1-27-20(26)18-15(14-9-13(22)7-8-16(14)23-18)10-17-19(25)24(21(28)29-17)11-12-5-3-2-4-6-12/h2-10,25H,11H2,1H3/b15-10+
InChIKeyZNSLQXDTBFBBCB-XNTDXEJSSA-N
MW426.49 g/mol
LogP4.97
Rot. Bonds4

About methyl (3E)-3-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-fluoroindole-2-carboxylate

methyl (3E)-3-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-fluoroindole-2-carboxylate (PubChem CID 135653018) has the molecular formula C21H15FN2O3S2 and a molecular weight of 426.49 g/mol. Its IUPAC name is methyl (3E)-3-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-fluoroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (3E)-3-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-fluoroindole-2-carboxylate
PubChem CID135653018
Molecular FormulaC21H15FN2O3S2
Molecular Weight426.49 g/mol
Exact Mass426.05
IUPAC Namemethyl (3E)-3-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-fluoroindole-2-carboxylate
SMILESCOC(=O)C1=Nc2ccc(F)cc2/C1=C\c1sc(=S)n(Cc2ccccc2)c1O
InChIInChI=1S/C21H15FN2O3S2/c1-27-20(26)18-15(14-9-13(22)7-8-16(14)23-18)10-17-19(25)24(21(28)29-17)11-12-5-3-2-4-6-12/h2-10,25H,11H2,1H3/b15-10+
InChIKeyZNSLQXDTBFBBCB-XNTDXEJSSA-N
XLogP4.97
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3E)-3-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-fluoroindole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-fluoro-3-[[4-hydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]indole-2-carboxylate
CID 135904105
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
methyl (3Z)-5-fluoro-3-[(5-hydroxy-2-sulfanylidene-1,3-dihydroimidazol-4-yl)methylidene]indole-2-carboxylate
CID 166634493
3-benzyl-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135489918
4-[4-hydroxy-5-[(E)-(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
CID 135653298
3-benzyl-4-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 171982962
3-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-6-methoxyindole-2-carboxylic acid
CID 137091562
2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 135459114
4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione
CID 2355825
3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 135648335
N-(2,4-difluorophenyl)-2-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-oxo-1,3-thiazol-3-yl]acetamide
CID 135717380

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-3-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-fluoroindole-2-carboxylate?
The IUPAC name of methyl (3E)-3-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-fluoroindole-2-carboxylate (CID 135653018) is methyl (3E)-3-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-fluoroindole-2-carboxylate.
What is the SMILES notation for methyl (3E)-3-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-fluoroindole-2-carboxylate?
The canonical SMILES for methyl (3E)-3-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-fluoroindole-2-carboxylate is COC(=O)C1=Nc2ccc(F)cc2/C1=C\c1sc(=S)n(Cc2ccccc2)c1O.
What is the InChIKey of methyl (3E)-3-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-fluoroindole-2-carboxylate?
The InChIKey is ZNSLQXDTBFBBCB-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H15FN2O3S2/c1-27-20(26)18-15(14-9-13(22)7-8-16(14)23-18)10-17-19(25)24(21(28)29-17)11-12-5-3-2-4-6-12/h2-10,25H,11H2,1H3/b15-10+.
What are the key properties of methyl (3E)-3-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-fluoroindole-2-carboxylate?
methyl (3E)-3-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-fluoroindole-2-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-fluoroindole-2-carboxylate is sourced from PubChem (CID 135653018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).