methyl 2-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate

C19H11ClFN3O3S2 — CID 44816352

IUPACmethyl 2-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)n1
InChIInChI=1S/C19H11ClFN3O3S2/c1-26-18(25)13-9-28-17(23-13)15-19(29-14-7-4-11(20)8-22-14)27-16(24-15)10-2-5-12(21)6-3-10/h2-9H,1H3
InChIKeyAIHJNUIRQOILLU-UHFFFAOYSA-N
MW447.90 g/mol
LogP5.59
Rot. Bonds5

About methyl 2-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate

methyl 2-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate (PubChem CID 44816352) has the molecular formula C19H11ClFN3O3S2 and a molecular weight of 447.90 g/mol. Its IUPAC name is methyl 2-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate
PubChem CID44816352
Molecular FormulaC19H11ClFN3O3S2
Molecular Weight447.90 g/mol
Exact Mass446.99
IUPAC Namemethyl 2-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)n1
InChIInChI=1S/C19H11ClFN3O3S2/c1-26-18(25)13-9-28-17(23-13)15-19(29-14-7-4-11(20)8-22-14)27-16(24-15)10-2-5-12(21)6-3-10/h2-9H,1H3
InChIKeyAIHJNUIRQOILLU-UHFFFAOYSA-N
XLogP5.59
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.90
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate 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
2-(5-(5-((5-Chloropyridin-2-yl)thio)-2-(4-fluorophenyl)oxazol-4-yl)pyridin-2-yl)propan-2-ol
CID 53341130
5-[2-[(3-Chlorophenyl)methyl]-1,3-thiazol-4-yl]-2-(4-fluorophenyl)-4-methyl-1,3-oxazole
CID 137658254
Methyl 6-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-YL]methyl}-6H-thieno[2,3-B]pyrrole-5-carboxylate
CID 9551336
Methyl 6-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-YL]methyl}-6H-thieno[2,3-B]pyrrole-5-carboxylate
CID 9551337
Pyridin-3-ylmethyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate
CID 13583368
2-[2-(4-Fluorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]ethyl pyridine-3-carboxylate
CID 13583384
[2-(4-Fluorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]methyl pyridine-3-carboxylate
CID 13583387
N-(3-{5-methyl-4-[({[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}amino)methyl]-1,3-oxazol-2-yl}phenyl)-2-pyridinecarboxamide
CID 42328230
5-[2-(3-Chloro-4-fluorophenyl)-1,3-thiazol-4-yl]-2-(4-fluorophenyl)-4-methyl-1,3-oxazole
CID 137640883
5-[2-(3-Chloro-4-fluorophenyl)-1,3-thiazol-4-yl]-4-methyl-2-phenyl-1,3-oxazole
CID 137641322
5-[2-(3-Chlorophenyl)-1,3-thiazol-4-yl]-2-(4-fluorophenyl)-4-methyl-1,3-oxazole
CID 137641648

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate (CID 44816352) is methyl 2-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)n1.
What is the InChIKey of methyl 2-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is AIHJNUIRQOILLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClFN3O3S2/c1-26-18(25)13-9-28-17(23-13)15-19(29-14-7-4-11(20)8-22-14)27-16(24-15)10-2-5-12(21)6-3-10/h2-9H,1H3.
What are the key properties of methyl 2-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate?
methyl 2-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 447.90 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 44816352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).