methyl 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]amino]benzoate

C23H15ClFN3O4S — CID 54575338

IUPACmethyl 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C23H15ClFN3O4S/c1-31-22(30)14-4-9-17(10-5-14)27-20(29)19-23(33-18-11-6-15(24)12-26-18)32-21(28-19)13-2-7-16(25)8-3-13/h2-12H,1H3,(H,27,29)
InChIKeyUZGCZRYYYWRYMH-UHFFFAOYSA-N
MW483.91 g/mol
LogP5.72
Rot. Bonds6

About methyl 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]amino]benzoate

methyl 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]amino]benzoate (PubChem CID 54575338) has the molecular formula C23H15ClFN3O4S and a molecular weight of 483.91 g/mol. Its IUPAC name is methyl 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]amino]benzoate
PubChem CID54575338
Molecular FormulaC23H15ClFN3O4S
Molecular Weight483.91 g/mol
Exact Mass483.05
IUPAC Namemethyl 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C23H15ClFN3O4S/c1-31-22(30)14-4-9-17(10-5-14)27-20(29)19-23(33-18-11-6-15(24)12-26-18)32-21(28-19)13-2-7-16(25)8-3-13/h2-12H,1H3,(H,27,29)
InChIKeyUZGCZRYYYWRYMH-UHFFFAOYSA-N
XLogP5.72
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.91
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

5-[(5-Chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole
CID 44815976
Methyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazine-2-carboxylate
CID 44814435
5-(4-Chlorophenyl)sulfanyl-2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)-1,3-oxazole
CID 44814617
2-[5-[(4-Chlorophenyl)thio]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-5-methylpyrazine
CID 44814619
2-[6-[5-[(5-Chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-3-pyridinyl]propan-2-ol
CID 44815634
2-[6-[5-(4-Chlorophenyl)sulfanyl-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-3-pyridinyl]propan-2-ol
CID 44815635
Methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]benzoate
CID 44815977
5-[(5-Chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole;2,2,2-trifluoroacetic acid
CID 44815979
5-[(5-Chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole
CID 44815980
Methyl 2-(5-{5-[(5-chloropyridin-2-yl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl}pyridin-2-yl)-2-methylpropanoate
CID 44815981
Ethyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-oxazole-3-carboxylate
CID 44816180
Methyl 2-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate
CID 44816352

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]amino]benzoate (CID 54575338) is methyl 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1.
What is the InChIKey of methyl 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]amino]benzoate?
The InChIKey is UZGCZRYYYWRYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFN3O4S/c1-31-22(30)14-4-9-17(10-5-14)27-20(29)19-23(33-18-11-6-15(24)12-26-18)32-21(28-19)13-2-7-16(25)8-3-13/h2-12H,1H3,(H,27,29).
What are the key properties of methyl 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]amino]benzoate?
methyl 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]amino]benzoate has a molecular weight of 483.91 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 54575338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).