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

C22H18ClN3O3S — CID 10138119

IUPAC6-benzyl-N-[(4-chlorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
SMILESCc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)NCc3ccc(Cl)cc3)sc12
InChIInChI=1S/C22H18ClN3O3S/c1-14-20(28)25(12-16-5-3-2-4-6-16)22(29)26-13-18(30-21(14)26)19(27)24-11-15-7-9-17(23)10-8-15/h2-10,13H,11-12H2,1H3,(H,24,27)
InChIKeyVRIIXYBJLRKPFF-UHFFFAOYSA-N
MW439.92 g/mol
LogP3.46
Rot. Bonds5

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

6-benzyl-N-[(4-chlorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide (PubChem CID 10138119) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is 6-benzyl-N-[(4-chlorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name6-benzyl-N-[(4-chlorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
PubChem CID10138119
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC Name6-benzyl-N-[(4-chlorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
SMILESCc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)NCc3ccc(Cl)cc3)sc12
InChIInChI=1S/C22H18ClN3O3S/c1-14-20(28)25(12-16-5-3-2-4-6-16)22(29)26-13-18(30-21(14)26)19(27)24-11-15-7-9-17(23)10-8-15/h2-10,13H,11-12H2,1H3,(H,24,27)
InChIKeyVRIIXYBJLRKPFF-UHFFFAOYSA-N
XLogP3.46
TPSA72.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-N-[(4-chlorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?
The IUPAC name of 6-benzyl-N-[(4-chlorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide (CID 10138119) is 6-benzyl-N-[(4-chlorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide.
What is the SMILES notation for 6-benzyl-N-[(4-chlorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?
The canonical SMILES for 6-benzyl-N-[(4-chlorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide is Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)NCc3ccc(Cl)cc3)sc12.
What is the InChIKey of 6-benzyl-N-[(4-chlorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?
The InChIKey is VRIIXYBJLRKPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c1-14-20(28)25(12-16-5-3-2-4-6-16)22(29)26-13-18(30-21(14)26)19(27)24-11-15-7-9-17(23)10-8-15/h2-10,13H,11-12H2,1H3,(H,24,27).
What are the key properties of 6-benzyl-N-[(4-chlorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?
6-benzyl-N-[(4-chlorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide has a molecular weight of 439.92 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-N-[(4-chlorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide is sourced from PubChem (CID 10138119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).