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Chemical ID: 5442613

Chemical ID:

5442613

Name [?]:

ethyl 7-(4-fluorophenyl)-2-oxo-4-thia-1-azabicyclo[3.3.0]octa-5,7-diene-6-carboxylate

SMILES [?]:

CCOC(=O)c1c(cn2c1SCC2=O)c3ccc(cc3)F

InChi [?]:

InChI=1/C15H12FNO3S/c1-2-20-15(19)13-11(9-3-5-10(16)6-4-9)7-17-12(18)8-21-14(13)17/h3-7H,2,8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,16,20,17,19,8,12,15,18,7,13,6,10,4,21,9,14,5,3,11/E:(3,4)(5,6)/rA:21nCCOCOCCCNCSCCOCCCCCCF/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;s9s12;d13;s7;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₂FNO₃S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.51906
Area:	479.178
Solvation:	-3.4604
Coulombic:	-38.8999

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	305.325
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.43
LogP (Chemaxon):	2.28

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value