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

C20H13FN2O4S2 — CID 135904105

IUPACmethyl 5-fluoro-3-[[4-hydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]indole-2-carboxylate
SMILESCOC(=O)C1=Nc2ccc(F)cc2C1=Cc1sc(=S)n(-c2ccc(O)cc2)c1O
InChIInChI=1S/C20H13FN2O4S2/c1-27-19(26)17-14(13-8-10(21)2-7-15(13)22-17)9-16-18(25)23(20(28)29-16)11-3-5-12(24)6-4-11/h2-9,24-25H,1H3
InChIKeyOIOFQXDVKJDLGD-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.62
Rot. Bonds3

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

methyl 5-fluoro-3-[[4-hydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]indole-2-carboxylate (PubChem CID 135904105) has the molecular formula C20H13FN2O4S2 and a molecular weight of 428.47 g/mol. Its IUPAC name is methyl 5-fluoro-3-[[4-hydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-3-[[4-hydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]indole-2-carboxylate
PubChem CID135904105
Molecular FormulaC20H13FN2O4S2
Molecular Weight428.47 g/mol
Exact Mass428.03
IUPAC Namemethyl 5-fluoro-3-[[4-hydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]indole-2-carboxylate
SMILESCOC(=O)C1=Nc2ccc(F)cc2C1=Cc1sc(=S)n(-c2ccc(O)cc2)c1O
InChIInChI=1S/C20H13FN2O4S2/c1-27-19(26)17-14(13-8-10(21)2-7-15(13)22-17)9-16-18(25)23(20(28)29-16)11-3-5-12(24)6-4-11/h2-9,24-25H,1H3
InChIKeyOIOFQXDVKJDLGD-UHFFFAOYSA-N
XLogP4.62
TPSA84.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-fluoro-3-[[4-hydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-3-[[4-hydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]indole-2-carboxylate?
The IUPAC name of methyl 5-fluoro-3-[[4-hydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]indole-2-carboxylate (CID 135904105) is methyl 5-fluoro-3-[[4-hydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]indole-2-carboxylate.
What is the SMILES notation for methyl 5-fluoro-3-[[4-hydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]indole-2-carboxylate?
The canonical SMILES for methyl 5-fluoro-3-[[4-hydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]indole-2-carboxylate is COC(=O)C1=Nc2ccc(F)cc2C1=Cc1sc(=S)n(-c2ccc(O)cc2)c1O.
What is the InChIKey of methyl 5-fluoro-3-[[4-hydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]indole-2-carboxylate?
The InChIKey is OIOFQXDVKJDLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2O4S2/c1-27-19(26)17-14(13-8-10(21)2-7-15(13)22-17)9-16-18(25)23(20(28)29-16)11-3-5-12(24)6-4-11/h2-9,24-25H,1H3.
What are the key properties of methyl 5-fluoro-3-[[4-hydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]indole-2-carboxylate?
methyl 5-fluoro-3-[[4-hydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]indole-2-carboxylate has a molecular weight of 428.47 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-3-[[4-hydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]indole-2-carboxylate is sourced from PubChem (CID 135904105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).