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Chemical ID: 4294820
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
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Experimental Annotations
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Descriptor Annotations
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