[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-2-[2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)acetyl]imino-1,3-thiazol-3-yl]methyl 2-methylpropanoate

C25H21F5N4O5S2 — CID 67972223

IUPAC[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-2-[2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)acetyl]imino-1,3-thiazol-3-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCn1c(-c2ccc(F)c(C(F)(F)F)c2F)cs/c1=N\C(=O)Cc1csc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C25H21F5N4O5S2/c1-11(2)22(37)39-10-34-15(13-5-6-14(26)18(19(13)27)25(28,29)30)9-41-23(34)31-16(35)7-12-8-40-21-17(12)20(36)32(3)24(38)33(21)4/h5-6,8-9,11H,7,10H2,1-4H3/b31-23-
InChIKeyCYAYLYCLLORSEJ-SXBRIOAWSA-N
MW616.59 g/mol
LogP3.95
Rot. Bonds6

About [4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-2-[2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)acetyl]imino-1,3-thiazol-3-yl]methyl 2-methylpropanoate

[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-2-[2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)acetyl]imino-1,3-thiazol-3-yl]methyl 2-methylpropanoate (PubChem CID 67972223) has the molecular formula C25H21F5N4O5S2 and a molecular weight of 616.59 g/mol. Its IUPAC name is [4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-2-[2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)acetyl]imino-1,3-thiazol-3-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-2-[2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)acetyl]imino-1,3-thiazol-3-yl]methyl 2-methylpropanoate
PubChem CID67972223
Molecular FormulaC25H21F5N4O5S2
Molecular Weight616.59 g/mol
Exact Mass616.09
IUPAC Name[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-2-[2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)acetyl]imino-1,3-thiazol-3-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCn1c(-c2ccc(F)c(C(F)(F)F)c2F)cs/c1=N\C(=O)Cc1csc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C25H21F5N4O5S2/c1-11(2)22(37)39-10-34-15(13-5-6-14(26)18(19(13)27)25(28,29)30)9-41-23(34)31-16(35)7-12-8-40-21-17(12)20(36)32(3)24(38)33(21)4/h5-6,8-9,11H,7,10H2,1-4H3/b31-23-
InChIKeyCYAYLYCLLORSEJ-SXBRIOAWSA-N
XLogP3.95
TPSA104.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.59
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Analyze [4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-2-[2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)acetyl]imino-1,3-thiazol-3-yl]methyl 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-2-[2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)acetyl]imino-1,3-thiazol-3-yl]methyl 2-methylpropanoate?
The IUPAC name of [4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-2-[2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)acetyl]imino-1,3-thiazol-3-yl]methyl 2-methylpropanoate (CID 67972223) is [4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-2-[2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)acetyl]imino-1,3-thiazol-3-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-2-[2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)acetyl]imino-1,3-thiazol-3-yl]methyl 2-methylpropanoate?
The canonical SMILES for [4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-2-[2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)acetyl]imino-1,3-thiazol-3-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCn1c(-c2ccc(F)c(C(F)(F)F)c2F)cs/c1=N\C(=O)Cc1csc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of [4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-2-[2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)acetyl]imino-1,3-thiazol-3-yl]methyl 2-methylpropanoate?
The InChIKey is CYAYLYCLLORSEJ-SXBRIOAWSA-N. The full InChI is InChI=1S/C25H21F5N4O5S2/c1-11(2)22(37)39-10-34-15(13-5-6-14(26)18(19(13)27)25(28,29)30)9-41-23(34)31-16(35)7-12-8-40-21-17(12)20(36)32(3)24(38)33(21)4/h5-6,8-9,11H,7,10H2,1-4H3/b31-23-.
What are the key properties of [4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-2-[2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)acetyl]imino-1,3-thiazol-3-yl]methyl 2-methylpropanoate?
[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-2-[2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)acetyl]imino-1,3-thiazol-3-yl]methyl 2-methylpropanoate has a molecular weight of 616.59 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-2-[2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)acetyl]imino-1,3-thiazol-3-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 67972223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).