4-[[2-(4-fluorobenzoyl)imino-5-methyl-1,3-thiazol-3-yl]methyl]-N,N-dimethylbenzamide

C21H20FN3O2S — CID 51067148

IUPAC4-[[2-(4-fluorobenzoyl)imino-5-methyl-1,3-thiazol-3-yl]methyl]-N,N-dimethylbenzamide
SMILESCc1cn(Cc2ccc(C(=O)N(C)C)cc2)/c(=N/C(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C21H20FN3O2S/c1-14-12-25(13-15-4-6-17(7-5-15)20(27)24(2)3)21(28-14)23-19(26)16-8-10-18(22)11-9-16/h4-12H,13H2,1-3H3/b23-21-
InChIKeyZWGUQLQKGYFGFR-LNVKXUELSA-N
MW397.48 g/mol
LogP3.49
Rot. Bonds4

About 4-[[2-(4-fluorobenzoyl)imino-5-methyl-1,3-thiazol-3-yl]methyl]-N,N-dimethylbenzamide

4-[[2-(4-fluorobenzoyl)imino-5-methyl-1,3-thiazol-3-yl]methyl]-N,N-dimethylbenzamide (PubChem CID 51067148) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[[2-(4-fluorobenzoyl)imino-5-methyl-1,3-thiazol-3-yl]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[2-(4-fluorobenzoyl)imino-5-methyl-1,3-thiazol-3-yl]methyl]-N,N-dimethylbenzamide
PubChem CID51067148
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC Name4-[[2-(4-fluorobenzoyl)imino-5-methyl-1,3-thiazol-3-yl]methyl]-N,N-dimethylbenzamide
SMILESCc1cn(Cc2ccc(C(=O)N(C)C)cc2)/c(=N/C(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C21H20FN3O2S/c1-14-12-25(13-15-4-6-17(7-5-15)20(27)24(2)3)21(28-14)23-19(26)16-8-10-18(22)11-9-16/h4-12H,13H2,1-3H3/b23-21-
InChIKeyZWGUQLQKGYFGFR-LNVKXUELSA-N
XLogP3.49
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluorobenzoyl)imino-5-methyl-1,3-thiazol-3-yl]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[2-(4-fluorobenzoyl)imino-5-methyl-1,3-thiazol-3-yl]methyl]-N,N-dimethylbenzamide (CID 51067148) is 4-[[2-(4-fluorobenzoyl)imino-5-methyl-1,3-thiazol-3-yl]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[2-(4-fluorobenzoyl)imino-5-methyl-1,3-thiazol-3-yl]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[2-(4-fluorobenzoyl)imino-5-methyl-1,3-thiazol-3-yl]methyl]-N,N-dimethylbenzamide is Cc1cn(Cc2ccc(C(=O)N(C)C)cc2)/c(=N/C(=O)c2ccc(F)cc2)s1.
What is the InChIKey of 4-[[2-(4-fluorobenzoyl)imino-5-methyl-1,3-thiazol-3-yl]methyl]-N,N-dimethylbenzamide?
The InChIKey is ZWGUQLQKGYFGFR-LNVKXUELSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c1-14-12-25(13-15-4-6-17(7-5-15)20(27)24(2)3)21(28-14)23-19(26)16-8-10-18(22)11-9-16/h4-12H,13H2,1-3H3/b23-21-.
What are the key properties of 4-[[2-(4-fluorobenzoyl)imino-5-methyl-1,3-thiazol-3-yl]methyl]-N,N-dimethylbenzamide?
4-[[2-(4-fluorobenzoyl)imino-5-methyl-1,3-thiazol-3-yl]methyl]-N,N-dimethylbenzamide has a molecular weight of 397.48 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluorobenzoyl)imino-5-methyl-1,3-thiazol-3-yl]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 51067148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).