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Chemical ID: 4294820

COc1cc(ccc1OCc2ccccc2[N+](=O)[O-])C=C3C(=O)NC(=Nc4ccccc4)S3

Chemical ID:

4294820

Name [?]:

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

SMILES [?]:

COc1cc(ccc1OCc2ccccc2[N+](=O)[O-])C=C3C(=O)NC(=Nc4ccccc4)S3

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,30,29,31,13,14,12,28,32,15,6,7,4,20,10,5,11,27,16,8,3,21,22,25,26,24,17,23,18,19,2,9,33/E:(3,4)(8,9)(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;s16;d17;s17;s5;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:	8.4718
Area:	683.475
Solvation:	-8.61507
Coulombic:	-58.8202

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

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