N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide

C21H16ClF3N4O4S — CID 46918096

IUPACN-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide
SMILESCc1oc2c(c1CC(=O)Nc1nc(-c3cc(Cl)cc(C(F)(F)F)c3)cs1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H16ClF3N4O4S/c1-9-13(16-17(31)28(2)20(32)29(3)18(16)33-9)7-15(30)27-19-26-14(8-34-19)10-4-11(21(23,24)25)6-12(22)5-10/h4-6,8H,7H2,1-3H3,(H,26,27,30)
InChIKeyCLWFNEIMTUVVFZ-UHFFFAOYSA-N
MW512.90 g/mol
LogP4.12
Rot. Bonds4

About N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide

N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide (PubChem CID 46918096) has the molecular formula C21H16ClF3N4O4S and a molecular weight of 512.90 g/mol. Its IUPAC name is N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide
PubChem CID46918096
Molecular FormulaC21H16ClF3N4O4S
Molecular Weight512.90 g/mol
Exact Mass512.05
IUPAC NameN-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide
SMILESCc1oc2c(c1CC(=O)Nc1nc(-c3cc(Cl)cc(C(F)(F)F)c3)cs1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H16ClF3N4O4S/c1-9-13(16-17(31)28(2)20(32)29(3)18(16)33-9)7-15(30)27-19-26-14(8-34-19)10-4-11(21(23,24)25)6-12(22)5-10/h4-6,8H,7H2,1-3H3,(H,26,27,30)
InChIKeyCLWFNEIMTUVVFZ-UHFFFAOYSA-N
XLogP4.12
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.90
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide (CID 46918096) is N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide is Cc1oc2c(c1CC(=O)Nc1nc(-c3cc(Cl)cc(C(F)(F)F)c3)cs1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide?
The InChIKey is CLWFNEIMTUVVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O4S/c1-9-13(16-17(31)28(2)20(32)29(3)18(16)33-9)7-15(30)27-19-26-14(8-34-19)10-4-11(21(23,24)25)6-12(22)5-10/h4-6,8H,7H2,1-3H3,(H,26,27,30).
What are the key properties of N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide?
N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide has a molecular weight of 512.90 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 46918096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).