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Chemical ID: 4923000

Chemical ID:

4923000

Name [?]:

ethyl 8-hydroxy-3-oxo-4-phenyl-2,6-dithia-4-azabicyclo[3.3.0]octa-7,9-diene-7-carboxylate

SMILES [?]:

CCOC(=O)c1c(c2c(s1)n(c(=O)s2)c3ccccc3)O

InChi [?]:

InChI=1/C14H11NO4S2/c1-2-19-13(17)11-9(16)10-12(20-11)15(14(18)21-10)8-6-4-3-5-7-8/h3-7,16H,2H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,18,17,19,16,20,15,7,8,6,9,4,12,11,21,5,13,3,10,14/E:(4,5)(6,7)/rA:21nCCOCOCCCCSNCOSCCCCCCO/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;s11;d12;s8s12;s11;s15;d16;s17;d18;d15s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₁NO₄S₂
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.96449
Area:	491.207
Solvation:	-3.31569
Coulombic:	-53.6212

Bond Count [?]

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

Chemical Properties

Molecular Weight:	321.373
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.57
LogP (Chemaxon):	4.19

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