methyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate

C20H17FN2O3S2 — CID 16899858

IUPACmethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cc2csc(SCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C20H17FN2O3S2/c1-26-19(25)14-4-8-16(9-5-14)22-18(24)10-17-12-28-20(23-17)27-11-13-2-6-15(21)7-3-13/h2-9,12H,10-11H2,1H3,(H,22,24)
InChIKeyCKUVUYDDVSCHSY-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.54
Rot. Bonds7

About methyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate

methyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate (PubChem CID 16899858) has the molecular formula C20H17FN2O3S2 and a molecular weight of 416.50 g/mol. Its IUPAC name is methyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
PubChem CID16899858
Molecular FormulaC20H17FN2O3S2
Molecular Weight416.50 g/mol
Exact Mass416.07
IUPAC Namemethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cc2csc(SCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C20H17FN2O3S2/c1-26-19(25)14-4-8-16(9-5-14)22-18(24)10-17-12-28-20(23-17)27-11-13-2-6-15(21)7-3-13/h2-9,12H,10-11H2,1H3,(H,22,24)
InChIKeyCKUVUYDDVSCHSY-UHFFFAOYSA-N
XLogP4.54
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

Methyl 4-[({2-[2-(4-fluorophenyl)-1,3-thiazol-4-YL]ethyl}carbamoyl)formamido]benzoate
CID 16028928
Methyl 2-{[(2-chloro-4-methyl-1,3-thiazol-5-yl)carbonyl]amino}benzoate
CID 850740
4-[[(2-Methyl-1,3-benzothiazol-6-yl)-oxomethyl]amino]benzoic acid methyl ester
CID 900716
Methyl 4-[({2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-YL]ethyl}carbamoyl)formamido]benzoate
CID 16028783
Ethyl 4-(2-((6-(2,4-dimethylthiazol-5-yl)pyridazin-3-yl)thio)acetamido)benzoate
CID 16031991
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-nitrobenzoate
CID 25162704
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate
CID 25163172
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(carbamoylamino)benzoate
CID 2649320
[2-[2-(4-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate
CID 4791578
[2-Oxo-2-[4-(propanoylamino)phenyl]ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954621
Methyl 4-[({[4,6-dimethyl-3-(phenylcarbamoyl)pyridin-2-yl]sulfanyl}acetyl)amino]benzoate
CID 16014785
Ethyl 4-[[2-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]oxyacetyl]amino]benzoate
CID 2466640

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate (CID 16899858) is methyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cc2csc(SCc3ccc(F)cc3)n2)cc1.
What is the InChIKey of methyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The InChIKey is CKUVUYDDVSCHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3S2/c1-26-19(25)14-4-8-16(9-5-14)22-18(24)10-17-12-28-20(23-17)27-11-13-2-6-15(21)7-3-13/h2-9,12H,10-11H2,1H3,(H,22,24).
What are the key properties of methyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
methyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate has a molecular weight of 416.50 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16899858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).