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Chemical ID: 5759990

CCOc1cc(ccc1OCc2ccc(cc2)[N+](=O)[O-])C=C3C(=O)NC(=Nc4ccccc4)S3

Chemical ID:

5759990

Name [?]:

5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylene]-2-phenylimino-thiazolidin-4-one

SMILES [?]:

CCOc1cc(ccc1OCc2ccc(cc2)[N+](=O)[O-])C=C3C(=O)NC(=Nc4ccccc4)S3

InChi [?]:

InChI=1/C25H21N3O5S/c1-2-32-22-14-18(10-13-21(22)33-16-17-8-11-20(12-9-17)28(30)31)15-23-24(29)27-25(34-23)26-19-6-4-3-5-7-19/h3-15H,2,16H2,1H3,(H,26,27,29)

InChi Info:

AuxInfo=1/1/N:1,2,31,30,32,29,33,13,17,7,14,16,8,5,21,11,12,6,28,15,9,4,22,23,26,27,25,18,24,19,20,3,10,34/E:(4,5)(6,7)(8,9)(11,12)(30,31)/CRV:28.5/rA:34nCCOCCCCCCOCCCCCCCN+OO-CCCONCNCCCCCCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;s6;w21;s22;d23;s23;s25;w26;s27;s28;d29;s30;d31;d28s32;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁N₃O₅S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	7.56409
Area:	730.896
Solvation:	-10.7083
Coulombic:	-56.4382

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	8
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	475.517
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.56
LogP (Chemaxon):	5.92

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value