methyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]-2-methylbenzoate;hydrochloride

C25H23ClFN3O5S — CID 142851254

IUPACmethyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]-2-methylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(Cn2c(=O)c(C)c3sc(C(=O)NCc4ccc(F)cc4)cn3c2=O)cc1C.Cl
InChIInChI=1S/C25H22FN3O5S.ClH/c1-14-10-17(6-9-19(14)24(32)34-3)12-28-22(31)15(2)23-29(25(28)33)13-20(35-23)21(30)27-11-16-4-7-18(26)8-5-16;/h4-10,13H,11-12H2,1-3H3,(H,27,30);1H
InChIKeyKOJXIHNMEHXIJM-UHFFFAOYSA-N
MW531.99 g/mol
LogP3.47
Rot. Bonds6

About methyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]-2-methylbenzoate;hydrochloride

methyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]-2-methylbenzoate;hydrochloride (PubChem CID 142851254) has the molecular formula C25H23ClFN3O5S and a molecular weight of 531.99 g/mol. Its IUPAC name is methyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]-2-methylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]-2-methylbenzoate;hydrochloride
PubChem CID142851254
Molecular FormulaC25H23ClFN3O5S
Molecular Weight531.99 g/mol
Exact Mass531.10
IUPAC Namemethyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]-2-methylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(Cn2c(=O)c(C)c3sc(C(=O)NCc4ccc(F)cc4)cn3c2=O)cc1C.Cl
InChIInChI=1S/C25H22FN3O5S.ClH/c1-14-10-17(6-9-19(14)24(32)34-3)12-28-22(31)15(2)23-29(25(28)33)13-20(35-23)21(30)27-11-16-4-7-18(26)8-5-16;/h4-10,13H,11-12H2,1-3H3,(H,27,30);1H
InChIKeyKOJXIHNMEHXIJM-UHFFFAOYSA-N
XLogP3.47
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.99
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]-2-methylbenzoate;hydrochloride 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 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoate
CID 58603241
N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-6-[(E)-pent-2-enyl]-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
CID 10135673
6-[(3-fluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide;hydrochloride
CID 139993857
[5-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]-1,2-oxazol-3-yl]carbamic acid
CID 142851172
4-[[8-methyl-5,7-dioxo-2-(pyridin-4-ylmethylcarbamoyl)-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoic acid
CID 10166621
6-benzyl-8-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
CID 10224331
6-[(6-fluoroquinolin-2-yl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid
CID 91286858
N-[(3-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-(3-oxo-3-phenylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide;N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-(3-oxo-3-phenylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide;N-[(3-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]sulfonylethyl]thieno[2,3-d]pyrimidine-6-carboxamide;methyl 4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]-2-methylbenzoate
CID 173212362
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-2-methylbenzoate
CID 46924977
2-ethyl-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 22422707
2-(3,5-dimethylphenyl)-N,4-bis[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836493
2-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide
CID 30691396

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]-2-methylbenzoate;hydrochloride?
The IUPAC name of methyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]-2-methylbenzoate;hydrochloride (CID 142851254) is methyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]-2-methylbenzoate;hydrochloride.
What is the SMILES notation for methyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]-2-methylbenzoate;hydrochloride?
The canonical SMILES for methyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]-2-methylbenzoate;hydrochloride is COC(=O)c1ccc(Cn2c(=O)c(C)c3sc(C(=O)NCc4ccc(F)cc4)cn3c2=O)cc1C.Cl.
What is the InChIKey of methyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]-2-methylbenzoate;hydrochloride?
The InChIKey is KOJXIHNMEHXIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O5S.ClH/c1-14-10-17(6-9-19(14)24(32)34-3)12-28-22(31)15(2)23-29(25(28)33)13-20(35-23)21(30)27-11-16-4-7-18(26)8-5-16;/h4-10,13H,11-12H2,1-3H3,(H,27,30);1H.
What are the key properties of methyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]-2-methylbenzoate;hydrochloride?
methyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]-2-methylbenzoate;hydrochloride has a molecular weight of 531.99 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]-2-methylbenzoate;hydrochloride is sourced from PubChem (CID 142851254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).