(1Z)-2-[2-(4-fluorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]-N-pyridin-3-ylsulfonylethanimidate

C20H13FN3O4S2- — CID 59384885

IUPAC(1Z)-2-[2-(4-fluorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]-N-pyridin-3-ylsulfonylethanimidate
SMILESO=S(=O)(/N=C(\[O-])Cc1nc(-c2ccc(F)cc2)oc1-c1ccsc1)c1cccnc1
InChIInChI=1S/C20H14FN3O4S2/c21-15-5-3-13(4-6-15)20-23-17(19(28-20)14-7-9-29-12-14)10-18(25)24-30(26,27)16-2-1-8-22-11-16/h1-9,11-12H,10H2,(H,24,25)/p-1
InChIKeyPCPWRDKXPBHEDU-UHFFFAOYSA-M
MW442.47 g/mol
LogP3.29
Rot. Bonds6

About (1Z)-2-[2-(4-fluorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]-N-pyridin-3-ylsulfonylethanimidate

(1Z)-2-[2-(4-fluorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]-N-pyridin-3-ylsulfonylethanimidate (PubChem CID 59384885) has the molecular formula C20H13FN3O4S2- and a molecular weight of 442.47 g/mol. Its IUPAC name is (1Z)-2-[2-(4-fluorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]-N-pyridin-3-ylsulfonylethanimidate.

Molecular Properties

Compound Name(1Z)-2-[2-(4-fluorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]-N-pyridin-3-ylsulfonylethanimidate
PubChem CID59384885
Molecular FormulaC20H13FN3O4S2-
Molecular Weight442.47 g/mol
Exact Mass442.03
IUPAC Name(1Z)-2-[2-(4-fluorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]-N-pyridin-3-ylsulfonylethanimidate
SMILESO=S(=O)(/N=C(\[O-])Cc1nc(-c2ccc(F)cc2)oc1-c1ccsc1)c1cccnc1
InChIInChI=1S/C20H14FN3O4S2/c21-15-5-3-13(4-6-15)20-23-17(19(28-20)14-7-9-29-12-14)10-18(25)24-30(26,27)16-2-1-8-22-11-16/h1-9,11-12H,10H2,(H,24,25)/p-1
InChIKeyPCPWRDKXPBHEDU-UHFFFAOYSA-M
XLogP3.29
TPSA108.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(5-Methyl-4-(tosylmethyl)oxazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 20916937
4-[4-(4-Fluoro-phenyl)-2-(4-methylsulfanyl-phenyl)-oxazol-5-yl]-pyridine
CID 21704177
US10865384, Example 5a
CID 21704192
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
2-[2-(4-Fluorophenyl)ethyl]-6-thiophen-2-yl-[1,3]oxazolo[5,4-b]pyridine
CID 155538119
2-({[2-(2-Fluorophenyl)-5-methyl-1,3-oxazol-4-YL]methyl}sulfinyl)-N~1~-(3-pyridylmethyl)acetamide
CID 20860390
US10865384, Example 5b
CID 118296097
4-(4-Fluorophenyl)-2-(4-methylthiophen-2-yl)-5-pyridin-4-yl-1,3-oxazole
CID 17852493
2-Fluoro-4-[2-methyl-5-[4-(1,3-thiazol-4-yl)phenyl]-1,3-oxazol-4-yl]benzenesulfonamide
CID 22316637
5-(3-Fluoro-4-methylsulfonylphenyl)-2-methyl-4-[4-(1,3-thiazol-4-yl)phenyl]-1,3-oxazole
CID 22316677

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-[2-(4-fluorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]-N-pyridin-3-ylsulfonylethanimidate?
The IUPAC name of (1Z)-2-[2-(4-fluorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]-N-pyridin-3-ylsulfonylethanimidate (CID 59384885) is (1Z)-2-[2-(4-fluorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]-N-pyridin-3-ylsulfonylethanimidate.
What is the SMILES notation for (1Z)-2-[2-(4-fluorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]-N-pyridin-3-ylsulfonylethanimidate?
The canonical SMILES for (1Z)-2-[2-(4-fluorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]-N-pyridin-3-ylsulfonylethanimidate is O=S(=O)(/N=C(\[O-])Cc1nc(-c2ccc(F)cc2)oc1-c1ccsc1)c1cccnc1.
What is the InChIKey of (1Z)-2-[2-(4-fluorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]-N-pyridin-3-ylsulfonylethanimidate?
The InChIKey is PCPWRDKXPBHEDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14FN3O4S2/c21-15-5-3-13(4-6-15)20-23-17(19(28-20)14-7-9-29-12-14)10-18(25)24-30(26,27)16-2-1-8-22-11-16/h1-9,11-12H,10H2,(H,24,25)/p-1.
What are the key properties of (1Z)-2-[2-(4-fluorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]-N-pyridin-3-ylsulfonylethanimidate?
(1Z)-2-[2-(4-fluorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]-N-pyridin-3-ylsulfonylethanimidate has a molecular weight of 442.47 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-[2-(4-fluorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]-N-pyridin-3-ylsulfonylethanimidate is sourced from PubChem (CID 59384885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).