methyl 3-[(6-chloro-2-fluoro-3-methoxyphenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate

C22H22ClFN2O6S — CID 171829883

IUPACmethyl 3-[(6-chloro-2-fluoro-3-methoxyphenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(OCc2c(Cl)ccc(OC)c2F)nsc1NCc1ccc(OC)cc1OC
InChIInChI=1S/C22H22ClFN2O6S/c1-28-13-6-5-12(17(9-13)30-3)10-25-21-18(22(27)31-4)20(26-33-21)32-11-14-15(23)7-8-16(29-2)19(14)24/h5-9,25H,10-11H2,1-4H3
InChIKeyJBLJRGLXEBRHSP-UHFFFAOYSA-N
MW496.94 g/mol
LogP4.94
Rot. Bonds10

About methyl 3-[(6-chloro-2-fluoro-3-methoxyphenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate

methyl 3-[(6-chloro-2-fluoro-3-methoxyphenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate (PubChem CID 171829883) has the molecular formula C22H22ClFN2O6S and a molecular weight of 496.94 g/mol. Its IUPAC name is methyl 3-[(6-chloro-2-fluoro-3-methoxyphenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(6-chloro-2-fluoro-3-methoxyphenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate
PubChem CID171829883
Molecular FormulaC22H22ClFN2O6S
Molecular Weight496.94 g/mol
Exact Mass496.09
IUPAC Namemethyl 3-[(6-chloro-2-fluoro-3-methoxyphenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(OCc2c(Cl)ccc(OC)c2F)nsc1NCc1ccc(OC)cc1OC
InChIInChI=1S/C22H22ClFN2O6S/c1-28-13-6-5-12(17(9-13)30-3)10-25-21-18(22(27)31-4)20(26-33-21)32-11-14-15(23)7-8-16(29-2)19(14)24/h5-9,25H,10-11H2,1-4H3
InChIKeyJBLJRGLXEBRHSP-UHFFFAOYSA-N
XLogP4.94
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.94
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[(6-chloro-2-fluoro-3-methoxyphenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate 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

methyl 5-[(2,4-dimethoxyphenyl)methylamino]-3-[(3-fluoro-4-methoxyphenyl)methoxy]-1,2-thiazole-4-carboxylate
CID 171829647
methyl 3-[(4-cyano-2-fluorophenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate
CID 171829984
methyl 3-[[2-chloro-5-(cyclopropylcarbamoyl)phenyl]methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate
CID 171830044
methyl 5-[(2,4-dimethoxyphenyl)methylamino]-3-[[3-(ethylcarbamoyl)phenyl]methoxy]-1,2-thiazole-4-carboxylate
CID 171829691
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine
CID 155166582
methyl 3-[(2-fluoro-3-methoxyphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate
CID 171829756
methyl 2-[(2,4-dimethoxyphenyl)methylamino]pyridine-4-carboxylate
CID 39782603
4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoroaniline
CID 43716456
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80619175
5-[(2,4-dimethoxyphenyl)methylamino]-4-methoxycarbonylpyridine-3-carboxylic acid
CID 175285325
2-bromo-3-fluoro-4-methoxypyridine;N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine
CID 167698309
methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 171830007

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-chloro-2-fluoro-3-methoxyphenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-[(6-chloro-2-fluoro-3-methoxyphenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate (CID 171829883) is methyl 3-[(6-chloro-2-fluoro-3-methoxyphenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(6-chloro-2-fluoro-3-methoxyphenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-[(6-chloro-2-fluoro-3-methoxyphenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate is COC(=O)c1c(OCc2c(Cl)ccc(OC)c2F)nsc1NCc1ccc(OC)cc1OC.
What is the InChIKey of methyl 3-[(6-chloro-2-fluoro-3-methoxyphenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate?
The InChIKey is JBLJRGLXEBRHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O6S/c1-28-13-6-5-12(17(9-13)30-3)10-25-21-18(22(27)31-4)20(26-33-21)32-11-14-15(23)7-8-16(29-2)19(14)24/h5-9,25H,10-11H2,1-4H3.
What are the key properties of methyl 3-[(6-chloro-2-fluoro-3-methoxyphenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate?
methyl 3-[(6-chloro-2-fluoro-3-methoxyphenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate has a molecular weight of 496.94 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-chloro-2-fluoro-3-methoxyphenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 171829883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).