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

C24H20FN3O5S — CID 58603241

IUPACmethyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(=O)c(C)c3sc(C(=O)NCc4ccc(F)cc4)cn3c2=O)cc1
InChIInChI=1S/C24H20FN3O5S/c1-14-21(30)27(12-16-3-7-17(8-4-16)23(31)33-2)24(32)28-13-19(34-22(14)28)20(29)26-11-15-5-9-18(25)10-6-15/h3-10,13H,11-12H2,1-2H3,(H,26,29)
InChIKeyPLTSZEVTLMSJIG-UHFFFAOYSA-N
MW481.51 g/mol
LogP2.74
Rot. Bonds6

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

methyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoate (PubChem CID 58603241) has the molecular formula C24H20FN3O5S and a molecular weight of 481.51 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]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoate
PubChem CID58603241
Molecular FormulaC24H20FN3O5S
Molecular Weight481.51 g/mol
Exact Mass481.11
IUPAC Namemethyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(=O)c(C)c3sc(C(=O)NCc4ccc(F)cc4)cn3c2=O)cc1
InChIInChI=1S/C24H20FN3O5S/c1-14-21(30)27(12-16-3-7-17(8-4-16)23(31)33-2)24(32)28-13-19(34-22(14)28)20(29)26-11-15-5-9-18(25)10-6-15/h3-10,13H,11-12H2,1-2H3,(H,26,29)
InChIKeyPLTSZEVTLMSJIG-UHFFFAOYSA-N
XLogP2.74
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
4-[[8-methyl-5,7-dioxo-2-(pyridin-4-ylmethylcarbamoyl)-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoic acid
CID 10166621
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
[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
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
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
N,4-bis[(4-fluorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004746
6-[(6-fluoroquinolin-2-yl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid
CID 91286858
2-(3,5-dimethylphenyl)-N,4-bis[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836493
methyl 4-[[(4-amino-5-methylthiophene-2-carbonyl)amino]methyl]benzoate
CID 61113252
methyl 4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate
CID 6377358
methyl 4-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]benzoate
CID 4810749

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]benzoate?
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]benzoate (CID 58603241) is methyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoate.
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]benzoate?
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]benzoate is COC(=O)c1ccc(Cn2c(=O)c(C)c3sc(C(=O)NCc4ccc(F)cc4)cn3c2=O)cc1.
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]benzoate?
The InChIKey is PLTSZEVTLMSJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O5S/c1-14-21(30)27(12-16-3-7-17(8-4-16)23(31)33-2)24(32)28-13-19(34-22(14)28)20(29)26-11-15-5-9-18(25)10-6-15/h3-10,13H,11-12H2,1-2H3,(H,26,29).
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]benzoate?
methyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoate has a molecular weight of 481.51 g/mol, XLogP of 2.74, 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]benzoate is sourced from PubChem (CID 58603241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).