methyl 2-fluoro-4-[(2-hydroxy-4-methoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]benzoate

C19H17FN2O6S2 — CID 145483733

IUPACmethyl 2-fluoro-4-[(2-hydroxy-4-methoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2O)c2nccs2)cc1F
InChIInChI=1S/C19H17FN2O6S2/c1-27-13-4-3-12(17(23)9-13)11-22(19-21-7-8-29-19)30(25,26)14-5-6-15(16(20)10-14)18(24)28-2/h3-10,23H,11H2,1-2H3
InChIKeyVBCCOWQRQCYPIP-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.18
Rot. Bonds7

About methyl 2-fluoro-4-[(2-hydroxy-4-methoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]benzoate

methyl 2-fluoro-4-[(2-hydroxy-4-methoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]benzoate (PubChem CID 145483733) has the molecular formula C19H17FN2O6S2 and a molecular weight of 452.49 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(2-hydroxy-4-methoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(2-hydroxy-4-methoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]benzoate
PubChem CID145483733
Molecular FormulaC19H17FN2O6S2
Molecular Weight452.49 g/mol
Exact Mass452.05
IUPAC Namemethyl 2-fluoro-4-[(2-hydroxy-4-methoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2O)c2nccs2)cc1F
InChIInChI=1S/C19H17FN2O6S2/c1-27-13-4-3-12(17(23)9-13)11-22(19-21-7-8-29-19)30(25,26)14-5-6-15(16(20)10-14)18(24)28-2/h3-10,23H,11H2,1-2H3
InChIKeyVBCCOWQRQCYPIP-UHFFFAOYSA-N
XLogP3.18
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze methyl 2-fluoro-4-[(2-hydroxy-4-methoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-[[(5-chloro-1,3-thiazol-2-yl)-(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]methyl]-5-methoxyphenyl]oxidanium
CID 145483628
[2-[[(4-carboxy-2-fluorophenyl)sulfonyl-(1,3-thiazol-2-yl)amino]methyl]-5-methoxyphenyl]oxidanium
CID 145483632
4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid
CID 68535595
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118121088
[6-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-1-(4-fluoro-2-methoxyphenyl)isoquinolin-4-yl] trifluoromethanesulfonate
CID 86687674
N-tert-butyl-3-fluoro-4-hydroxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59436535
4-[[(6S)-6-aminocyclohex-3-en-1-yl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429808
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-(1-phenylpropylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134586604
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 140862797
4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 58042316
2-[benzenesulfonyl(1,3-thiazol-2-yl)amino]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 55403828
2-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate
CID 135325441

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(2-hydroxy-4-methoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(2-hydroxy-4-methoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]benzoate (CID 145483733) is methyl 2-fluoro-4-[(2-hydroxy-4-methoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(2-hydroxy-4-methoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(2-hydroxy-4-methoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2O)c2nccs2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[(2-hydroxy-4-methoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]benzoate?
The InChIKey is VBCCOWQRQCYPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O6S2/c1-27-13-4-3-12(17(23)9-13)11-22(19-21-7-8-29-19)30(25,26)14-5-6-15(16(20)10-14)18(24)28-2/h3-10,23H,11H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-[(2-hydroxy-4-methoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]benzoate?
methyl 2-fluoro-4-[(2-hydroxy-4-methoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]benzoate has a molecular weight of 452.49 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(2-hydroxy-4-methoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]benzoate is sourced from PubChem (CID 145483733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).