(1Z)-N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)ethanimidate

C20H12F5N4O3S2- — CID 140599848

IUPAC(1Z)-N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)ethanimidate
SMILESCn1c(=O)c2c(C/C([O-])=N/c3nc(-c4ccc(F)c(C(F)(F)F)c4F)cs3)csc2n(C)c1=O
InChIInChI=1S/C20H13F5N4O3S2/c1-28-16(31)13-8(6-33-17(13)29(2)19(28)32)5-12(30)27-18-26-11(7-34-18)9-3-4-10(21)14(15(9)22)20(23,24)25/h3-4,6-7H,5H2,1-2H3,(H,26,27,30)/p-1
InChIKeyXOPMVFNBFICPDB-UHFFFAOYSA-M
MW515.47 g/mol
LogP3.35
Rot. Bonds4

About (1Z)-N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)ethanimidate

(1Z)-N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)ethanimidate (PubChem CID 140599848) has the molecular formula C20H12F5N4O3S2- and a molecular weight of 515.47 g/mol. Its IUPAC name is (1Z)-N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)ethanimidate.

Molecular Properties

Compound Name(1Z)-N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)ethanimidate
PubChem CID140599848
Molecular FormulaC20H12F5N4O3S2-
Molecular Weight515.47 g/mol
Exact Mass515.03
IUPAC Name(1Z)-N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)ethanimidate
SMILESCn1c(=O)c2c(C/C([O-])=N/c3nc(-c4ccc(F)c(C(F)(F)F)c4F)cs3)csc2n(C)c1=O
InChIInChI=1S/C20H13F5N4O3S2/c1-28-16(31)13-8(6-33-17(13)29(2)19(28)32)5-12(30)27-18-26-11(7-34-18)9-3-4-10(21)14(15(9)22)20(23,24)25/h3-4,6-7H,5H2,1-2H3,(H,26,27,30)/p-1
InChIKeyXOPMVFNBFICPDB-UHFFFAOYSA-M
XLogP3.35
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)ethanimidate?
The IUPAC name of (1Z)-N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)ethanimidate (CID 140599848) is (1Z)-N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)ethanimidate.
What is the SMILES notation for (1Z)-N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)ethanimidate?
The canonical SMILES for (1Z)-N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)ethanimidate is Cn1c(=O)c2c(C/C([O-])=N/c3nc(-c4ccc(F)c(C(F)(F)F)c4F)cs3)csc2n(C)c1=O.
What is the InChIKey of (1Z)-N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)ethanimidate?
The InChIKey is XOPMVFNBFICPDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H13F5N4O3S2/c1-28-16(31)13-8(6-33-17(13)29(2)19(28)32)5-12(30)27-18-26-11(7-34-18)9-3-4-10(21)14(15(9)22)20(23,24)25/h3-4,6-7H,5H2,1-2H3,(H,26,27,30)/p-1.
What are the key properties of (1Z)-N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)ethanimidate?
(1Z)-N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)ethanimidate has a molecular weight of 515.47 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)ethanimidate is sourced from PubChem (CID 140599848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).