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

C21H14Cl3N3O3S — CID 10186795

IUPAC6-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)cc2s1
InChIInChI=1S/C21H14Cl3N3O3S/c22-14-4-1-12(2-5-14)10-26-18(28)8-19-27(21(26)30)11-17(31-19)20(29)25-9-13-3-6-15(23)16(24)7-13/h1-8,11H,9-10H2,(H,25,29)
InChIKeyBQLSXEVDIFJVDK-UHFFFAOYSA-N
MW494.79 g/mol
LogP4.46
Rot. Bonds5

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

6-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide (PubChem CID 10186795) has the molecular formula C21H14Cl3N3O3S and a molecular weight of 494.79 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
PubChem CID10186795
Molecular FormulaC21H14Cl3N3O3S
Molecular Weight494.79 g/mol
Exact Mass492.98
IUPAC Name6-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)cc2s1
InChIInChI=1S/C21H14Cl3N3O3S/c22-14-4-1-12(2-5-14)10-26-18(28)8-19-27(21(26)30)11-17(31-19)20(29)25-9-13-3-6-15(23)16(24)7-13/h1-8,11H,9-10H2,(H,25,29)
InChIKeyBQLSXEVDIFJVDK-UHFFFAOYSA-N
XLogP4.46
TPSA72.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.79
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide (CID 10186795) is 6-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide is O=C(NCc1ccc(Cl)c(Cl)c1)c1cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)cc2s1.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?
The InChIKey is BQLSXEVDIFJVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3N3O3S/c22-14-4-1-12(2-5-14)10-26-18(28)8-19-27(21(26)30)11-17(31-19)20(29)25-9-13-3-6-15(23)16(24)7-13/h1-8,11H,9-10H2,(H,25,29).
What are the key properties of 6-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?
6-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide has a molecular weight of 494.79 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide is sourced from PubChem (CID 10186795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).