N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide

C21H15F2N3O2S — CID 16596091

IUPACN-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
SMILESC=C1c2ccccc2C(=O)N1CC(=O)Nc1nc(-c2ccc(F)c(F)c2)c(C)s1
InChIInChI=1S/C21H15F2N3O2S/c1-11-14-5-3-4-6-15(14)20(28)26(11)10-18(27)24-21-25-19(12(2)29-21)13-7-8-16(22)17(23)9-13/h3-9H,1,10H2,2H3,(H,24,25,27)
InChIKeyQXHSCUAVYZCVQF-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.46
Rot. Bonds4

About N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide

N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide (PubChem CID 16596091) has the molecular formula C21H15F2N3O2S and a molecular weight of 411.43 g/mol. Its IUPAC name is N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
PubChem CID16596091
Molecular FormulaC21H15F2N3O2S
Molecular Weight411.43 g/mol
Exact Mass411.09
IUPAC NameN-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
SMILESC=C1c2ccccc2C(=O)N1CC(=O)Nc1nc(-c2ccc(F)c(F)c2)c(C)s1
InChIInChI=1S/C21H15F2N3O2S/c1-11-14-5-3-4-6-15(14)20(28)26(11)10-18(27)24-21-25-19(12(2)29-21)13-7-8-16(22)17(23)9-13/h3-9H,1,10H2,2H3,(H,24,25,27)
InChIKeyQXHSCUAVYZCVQF-UHFFFAOYSA-N
XLogP4.46
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
The IUPAC name of N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide (CID 16596091) is N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide is C=C1c2ccccc2C(=O)N1CC(=O)Nc1nc(-c2ccc(F)c(F)c2)c(C)s1.
What is the InChIKey of N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
The InChIKey is QXHSCUAVYZCVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O2S/c1-11-14-5-3-4-6-15(14)20(28)26(11)10-18(27)24-21-25-19(12(2)29-21)13-7-8-16(22)17(23)9-13/h3-9H,1,10H2,2H3,(H,24,25,27).
What are the key properties of N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide has a molecular weight of 411.43 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide is sourced from PubChem (CID 16596091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).