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Chemical ID: 4451717

COc1cccc(c1OCc2ccc(cc2)[N+](=O)[O-])C=C3C(=O)NC(=Nc4ccccc4)S3

Chemical ID:

4451717

Name [?]:

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

SMILES [?]:

COc1cccc(c1OCc2ccc(cc2)[N+](=O)[O-])C=C3C(=O)NC(=Nc4ccccc4)S3

InChi [?]:

InChI=1/C24H19N3O5S/c1-31-20-9-5-6-17(22(20)32-15-16-10-12-19(13-11-16)27(29)30)14-21-23(28)26-24(33-21)25-18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,25,26,28)

InChi Info:

AuxInfo=1/1/N:1,30,29,31,5,6,28,32,4,12,16,13,15,20,10,11,7,27,14,3,21,8,22,25,26,24,17,23,18,19,2,9,33/E:(3,4)(7,8)(10,11)(12,13)(29,30)/CRV:27.5/rA:33nCOCCCCCCOCCCCCCCN+OO-CCCONCNCCCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;s7;w20;s21;d22;s22;s24;w25;s26;s27;d28;s29;d30;d27s31;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉N₃O₅S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	7.37075
Area:	685.91
Solvation:	-9.77701
Coulombic:	-57.6569

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	7
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	461.491
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.13
LogP (Chemaxon):	5.58

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