N-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C20H13ClFN3O2S — CID 17248514

IUPACN-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1cnc2scc(-c3ccc(F)cc3)n2c1=O
InChIInChI=1S/C20H13ClFN3O2S/c21-16-4-2-1-3-13(16)9-23-18(26)15-10-24-20-25(19(15)27)17(11-28-20)12-5-7-14(22)8-6-12/h1-8,10-11H,9H2,(H,23,26)
InChIKeyRTGSOQQKAANQBE-UHFFFAOYSA-N
MW413.86 g/mol
LogP4.15
Rot. Bonds4

About N-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

N-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 17248514) has the molecular formula C20H13ClFN3O2S and a molecular weight of 413.86 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID17248514
Molecular FormulaC20H13ClFN3O2S
Molecular Weight413.86 g/mol
Exact Mass413.04
IUPAC NameN-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1cnc2scc(-c3ccc(F)cc3)n2c1=O
InChIInChI=1S/C20H13ClFN3O2S/c21-16-4-2-1-3-13(16)9-23-18(26)15-10-24-20-25(19(15)27)17(11-28-20)12-5-7-14(22)8-6-12/h1-8,10-11H,9H2,(H,23,26)
InChIKeyRTGSOQQKAANQBE-UHFFFAOYSA-N
XLogP4.15
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 17248514) is N-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is O=C(NCc1ccccc1Cl)c1cnc2scc(-c3ccc(F)cc3)n2c1=O.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is RTGSOQQKAANQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3O2S/c21-16-4-2-1-3-13(16)9-23-18(26)15-10-24-20-25(19(15)27)17(11-28-20)12-5-7-14(22)8-6-12/h1-8,10-11H,9H2,(H,23,26).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
N-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 413.86 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 17248514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).