methyl (3Z)-5-fluoro-3-[(5-hydroxy-2-sulfanylidene-1,3-dihydroimidazol-4-yl)methylidene]indole-2-carboxylate

C14H10FN3O3S — CID 166634493

IUPACmethyl (3Z)-5-fluoro-3-[(5-hydroxy-2-sulfanylidene-1,3-dihydroimidazol-4-yl)methylidene]indole-2-carboxylate
SMILESCOC(=O)C1=Nc2ccc(F)cc2/C1=C/c1[nH]c(=S)[nH]c1O
InChIInChI=1S/C14H10FN3O3S/c1-21-13(20)11-8(5-10-12(19)18-14(22)17-10)7-4-6(15)2-3-9(7)16-11/h2-5,19H,1H3,(H2,17,18,22)/b8-5-
InChIKeyWRMWSZOIIUIDJX-YVMONPNESA-N
MW319.32 g/mol
LogP2.72
Rot. Bonds2

About methyl (3Z)-5-fluoro-3-[(5-hydroxy-2-sulfanylidene-1,3-dihydroimidazol-4-yl)methylidene]indole-2-carboxylate

methyl (3Z)-5-fluoro-3-[(5-hydroxy-2-sulfanylidene-1,3-dihydroimidazol-4-yl)methylidene]indole-2-carboxylate (PubChem CID 166634493) has the molecular formula C14H10FN3O3S and a molecular weight of 319.32 g/mol. Its IUPAC name is methyl (3Z)-5-fluoro-3-[(5-hydroxy-2-sulfanylidene-1,3-dihydroimidazol-4-yl)methylidene]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (3Z)-5-fluoro-3-[(5-hydroxy-2-sulfanylidene-1,3-dihydroimidazol-4-yl)methylidene]indole-2-carboxylate
PubChem CID166634493
Molecular FormulaC14H10FN3O3S
Molecular Weight319.32 g/mol
Exact Mass319.04
IUPAC Namemethyl (3Z)-5-fluoro-3-[(5-hydroxy-2-sulfanylidene-1,3-dihydroimidazol-4-yl)methylidene]indole-2-carboxylate
SMILESCOC(=O)C1=Nc2ccc(F)cc2/C1=C/c1[nH]c(=S)[nH]c1O
InChIInChI=1S/C14H10FN3O3S/c1-21-13(20)11-8(5-10-12(19)18-14(22)17-10)7-4-6(15)2-3-9(7)16-11/h2-5,19H,1H3,(H2,17,18,22)/b8-5-
InChIKeyWRMWSZOIIUIDJX-YVMONPNESA-N
XLogP2.72
TPSA90.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3E)-3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]indole-2-carboxylate
CID 135504413
methyl (3E)-3-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-fluoroindole-2-carboxylate
CID 135653018
methyl 5-fluoro-3-[[4-hydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]indole-2-carboxylate
CID 135904105
methyl (3E)-3-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate
CID 135420644
5-(5-fluoro-2-methoxyphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
CID 116824039
2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoroindol-2-yl]oxyacetic acid
CID 156809688
methyl 4-fluoro-2-pyrimidin-4-ylbenzoate
CID 155344019
6-(5-fluoro-2-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 94287740
methyl 5-(5-fluoro-2-formylphenyl)pyridine-2-carboxylate
CID 86674254
methyl 2-chloro-6-fluoroquinoline-4-carboxylate
CID 50742482
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
methyl (5Z)-5-[(4-fluorophenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135708694

Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-5-fluoro-3-[(5-hydroxy-2-sulfanylidene-1,3-dihydroimidazol-4-yl)methylidene]indole-2-carboxylate?
The IUPAC name of methyl (3Z)-5-fluoro-3-[(5-hydroxy-2-sulfanylidene-1,3-dihydroimidazol-4-yl)methylidene]indole-2-carboxylate (CID 166634493) is methyl (3Z)-5-fluoro-3-[(5-hydroxy-2-sulfanylidene-1,3-dihydroimidazol-4-yl)methylidene]indole-2-carboxylate.
What is the SMILES notation for methyl (3Z)-5-fluoro-3-[(5-hydroxy-2-sulfanylidene-1,3-dihydroimidazol-4-yl)methylidene]indole-2-carboxylate?
The canonical SMILES for methyl (3Z)-5-fluoro-3-[(5-hydroxy-2-sulfanylidene-1,3-dihydroimidazol-4-yl)methylidene]indole-2-carboxylate is COC(=O)C1=Nc2ccc(F)cc2/C1=C/c1[nH]c(=S)[nH]c1O.
What is the InChIKey of methyl (3Z)-5-fluoro-3-[(5-hydroxy-2-sulfanylidene-1,3-dihydroimidazol-4-yl)methylidene]indole-2-carboxylate?
The InChIKey is WRMWSZOIIUIDJX-YVMONPNESA-N. The full InChI is InChI=1S/C14H10FN3O3S/c1-21-13(20)11-8(5-10-12(19)18-14(22)17-10)7-4-6(15)2-3-9(7)16-11/h2-5,19H,1H3,(H2,17,18,22)/b8-5-.
What are the key properties of methyl (3Z)-5-fluoro-3-[(5-hydroxy-2-sulfanylidene-1,3-dihydroimidazol-4-yl)methylidene]indole-2-carboxylate?
methyl (3Z)-5-fluoro-3-[(5-hydroxy-2-sulfanylidene-1,3-dihydroimidazol-4-yl)methylidene]indole-2-carboxylate has a molecular weight of 319.32 g/mol, XLogP of 2.72, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-5-fluoro-3-[(5-hydroxy-2-sulfanylidene-1,3-dihydroimidazol-4-yl)methylidene]indole-2-carboxylate is sourced from PubChem (CID 166634493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).