(4,4-difluoro-3-methylbut-3-enyl) 2-[N-(dimethylcarbamoyl)-4-methylanilino]-4-methyl-1,3-thiazole-5-carboxylate

C20H23F2N3O3S — CID 23020289

IUPAC(4,4-difluoro-3-methylbut-3-enyl) 2-[N-(dimethylcarbamoyl)-4-methylanilino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCC(CCOC(=O)c1sc(N(C(=O)N(C)C)c2ccc(C)cc2)nc1C)=C(F)F
InChIInChI=1S/C20H23F2N3O3S/c1-12-6-8-15(9-7-12)25(20(27)24(4)5)19-23-14(3)16(29-19)18(26)28-11-10-13(2)17(21)22/h6-9H,10-11H2,1-5H3
InChIKeyCDUPBNPOPNKNJS-UHFFFAOYSA-N
MW423.49 g/mol
LogP5.30
Rot. Bonds6

About (4,4-difluoro-3-methylbut-3-enyl) 2-[N-(dimethylcarbamoyl)-4-methylanilino]-4-methyl-1,3-thiazole-5-carboxylate

(4,4-difluoro-3-methylbut-3-enyl) 2-[N-(dimethylcarbamoyl)-4-methylanilino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 23020289) has the molecular formula C20H23F2N3O3S and a molecular weight of 423.49 g/mol. Its IUPAC name is (4,4-difluoro-3-methylbut-3-enyl) 2-[N-(dimethylcarbamoyl)-4-methylanilino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(4,4-difluoro-3-methylbut-3-enyl) 2-[N-(dimethylcarbamoyl)-4-methylanilino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID23020289
Molecular FormulaC20H23F2N3O3S
Molecular Weight423.49 g/mol
Exact Mass423.14
IUPAC Name(4,4-difluoro-3-methylbut-3-enyl) 2-[N-(dimethylcarbamoyl)-4-methylanilino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCC(CCOC(=O)c1sc(N(C(=O)N(C)C)c2ccc(C)cc2)nc1C)=C(F)F
InChIInChI=1S/C20H23F2N3O3S/c1-12-6-8-15(9-7-12)25(20(27)24(4)5)19-23-14(3)16(29-19)18(26)28-11-10-13(2)17(21)22/h6-9H,10-11H2,1-5H3
InChIKeyCDUPBNPOPNKNJS-UHFFFAOYSA-N
XLogP5.30
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 2-[N-(dimethylcarbamoyl)-4-methylanilino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 2-[N-(dimethylcarbamoyl)-4-methylanilino]-4-methyl-1,3-thiazole-5-carboxylate (CID 23020289) is (4,4-difluoro-3-methylbut-3-enyl) 2-[N-(dimethylcarbamoyl)-4-methylanilino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (4,4-difluoro-3-methylbut-3-enyl) 2-[N-(dimethylcarbamoyl)-4-methylanilino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (4,4-difluoro-3-methylbut-3-enyl) 2-[N-(dimethylcarbamoyl)-4-methylanilino]-4-methyl-1,3-thiazole-5-carboxylate is CC(CCOC(=O)c1sc(N(C(=O)N(C)C)c2ccc(C)cc2)nc1C)=C(F)F.
What is the InChIKey of (4,4-difluoro-3-methylbut-3-enyl) 2-[N-(dimethylcarbamoyl)-4-methylanilino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is CDUPBNPOPNKNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O3S/c1-12-6-8-15(9-7-12)25(20(27)24(4)5)19-23-14(3)16(29-19)18(26)28-11-10-13(2)17(21)22/h6-9H,10-11H2,1-5H3.
What are the key properties of (4,4-difluoro-3-methylbut-3-enyl) 2-[N-(dimethylcarbamoyl)-4-methylanilino]-4-methyl-1,3-thiazole-5-carboxylate?
(4,4-difluoro-3-methylbut-3-enyl) 2-[N-(dimethylcarbamoyl)-4-methylanilino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 423.49 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-3-methylbut-3-enyl) 2-[N-(dimethylcarbamoyl)-4-methylanilino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 23020289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).