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Chemical ID: 5567652

Chemical ID:

5567652

Name [?]:

ethyl 2-benzoylimino-4-ethoxy-1,3-oxathiole-5-carboxylate

SMILES [?]:

CCOc1c(oc(=NC(=O)c2ccccc2)s1)C(=O)OCC

InChi [?]:

InChI=1/C15H15NO5S/c1-3-19-13(18)11-14(20-4-2)22-15(21-11)16-12(17)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3

InChi Info:

AuxInfo=1/0/N:22,1,21,2,14,13,15,12,16,11,5,9,18,4,7,8,10,19,20,3,6,17/E:(6,7)(8,9)/rA:22nCCOCCOCNCOCCCCCCSCOOCC/rB:s1;s2;s3;d4;s5;s6;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s4s7;s5;d18;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₅NO₅S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.52863
Area:	532.739
Solvation:	-3.78984
Coulombic:	-55.287

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	321.349
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.11
LogP (Chemaxon):	2.45

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