N-[4-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide

C19H13ClF3N5O4S2 — CID 46928008

IUPACN-[4-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide
SMILESCn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(OC(F)(F)F)c(Cl)c4)cs3)nsc2n(C)c1=O
InChIInChI=1S/C19H13ClF3N5O4S2/c1-27-15(30)14-10(26-34-16(14)28(2)18(27)31)6-13(29)25-17-24-11(7-33-17)8-3-4-12(9(20)5-8)32-19(21,22)23/h3-5,7H,6H2,1-2H3,(H,24,25,29)
InChIKeyHGJRJRKZFZNQMJ-UHFFFAOYSA-N
MW531.93 g/mol
LogP3.55
Rot. Bonds5

About N-[4-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide

N-[4-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide (PubChem CID 46928008) has the molecular formula C19H13ClF3N5O4S2 and a molecular weight of 531.93 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide
PubChem CID46928008
Molecular FormulaC19H13ClF3N5O4S2
Molecular Weight531.93 g/mol
Exact Mass531.00
IUPAC NameN-[4-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide
SMILESCn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(OC(F)(F)F)c(Cl)c4)cs3)nsc2n(C)c1=O
InChIInChI=1S/C19H13ClF3N5O4S2/c1-27-15(30)14-10(26-34-16(14)28(2)18(27)31)6-13(29)25-17-24-11(7-33-17)8-3-4-12(9(20)5-8)32-19(21,22)23/h3-5,7H,6H2,1-2H3,(H,24,25,29)
InChIKeyHGJRJRKZFZNQMJ-UHFFFAOYSA-N
XLogP3.55
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.93
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[4-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[4-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide (CID 46928008) is N-[4-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[4-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[4-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide is Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(OC(F)(F)F)c(Cl)c4)cs3)nsc2n(C)c1=O.
What is the InChIKey of N-[4-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide?
The InChIKey is HGJRJRKZFZNQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5O4S2/c1-27-15(30)14-10(26-34-16(14)28(2)18(27)31)6-13(29)25-17-24-11(7-33-17)8-3-4-12(9(20)5-8)32-19(21,22)23/h3-5,7H,6H2,1-2H3,(H,24,25,29).
What are the key properties of N-[4-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide?
N-[4-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide has a molecular weight of 531.93 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 46928008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).