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Chemical ID: 4451717
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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Experimental Annotations
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Descriptor Annotations
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