N-[(4-fluorophenyl)methyl]-6-[2-(4-fluorophenyl)sulfonylethyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide

C23H19F2N3O5S2 — CID 10118777

IUPACN-[(4-fluorophenyl)methyl]-6-[2-(4-fluorophenyl)sulfonylethyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
SMILESCc1c(=O)n(CCS(=O)(=O)c2ccc(F)cc2)c(=O)n2cc(C(=O)NCc3ccc(F)cc3)sc12
InChIInChI=1S/C23H19F2N3O5S2/c1-14-21(30)27(10-11-35(32,33)18-8-6-17(25)7-9-18)23(31)28-13-19(34-22(14)28)20(29)26-12-15-2-4-16(24)5-3-15/h2-9,13H,10-12H2,1H3,(H,26,29)
InChIKeyJCDNYCPOJDVHLF-UHFFFAOYSA-N
MW519.55 g/mol
LogP2.51
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-6-[2-(4-fluorophenyl)sulfonylethyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide

N-[(4-fluorophenyl)methyl]-6-[2-(4-fluorophenyl)sulfonylethyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide (PubChem CID 10118777) has the molecular formula C23H19F2N3O5S2 and a molecular weight of 519.55 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-6-[2-(4-fluorophenyl)sulfonylethyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-6-[2-(4-fluorophenyl)sulfonylethyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
PubChem CID10118777
Molecular FormulaC23H19F2N3O5S2
Molecular Weight519.55 g/mol
Exact Mass519.07
IUPAC NameN-[(4-fluorophenyl)methyl]-6-[2-(4-fluorophenyl)sulfonylethyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
SMILESCc1c(=O)n(CCS(=O)(=O)c2ccc(F)cc2)c(=O)n2cc(C(=O)NCc3ccc(F)cc3)sc12
InChIInChI=1S/C23H19F2N3O5S2/c1-14-21(30)27(10-11-35(32,33)18-8-6-17(25)7-9-18)23(31)28-13-19(34-22(14)28)20(29)26-12-15-2-4-16(24)5-3-15/h2-9,13H,10-12H2,1H3,(H,26,29)
InChIKeyJCDNYCPOJDVHLF-UHFFFAOYSA-N
XLogP2.51
TPSA106.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-6-[2-(4-fluorophenyl)sulfonylethyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-6-[2-(4-fluorophenyl)sulfonylethyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide (CID 10118777) is N-[(4-fluorophenyl)methyl]-6-[2-(4-fluorophenyl)sulfonylethyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-6-[2-(4-fluorophenyl)sulfonylethyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-6-[2-(4-fluorophenyl)sulfonylethyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide is Cc1c(=O)n(CCS(=O)(=O)c2ccc(F)cc2)c(=O)n2cc(C(=O)NCc3ccc(F)cc3)sc12.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-6-[2-(4-fluorophenyl)sulfonylethyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?
The InChIKey is JCDNYCPOJDVHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O5S2/c1-14-21(30)27(10-11-35(32,33)18-8-6-17(25)7-9-18)23(31)28-13-19(34-22(14)28)20(29)26-12-15-2-4-16(24)5-3-15/h2-9,13H,10-12H2,1H3,(H,26,29).
What are the key properties of N-[(4-fluorophenyl)methyl]-6-[2-(4-fluorophenyl)sulfonylethyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-6-[2-(4-fluorophenyl)sulfonylethyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide has a molecular weight of 519.55 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-6-[2-(4-fluorophenyl)sulfonylethyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide is sourced from PubChem (CID 10118777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).