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Chemical ID: 5557280
Chemical ID:
5557280
Name [?]:
2-(3,5-dimethylphenyl)imino-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylene]thiazolidin-4-one
SMILES [?]:
CCOc1cc(ccc1OCc2ccc(cc2)[N+](=O)[O-])C=C3C(=O)NC(=Nc4cc(cc(c4)C)C)S3
InChi [?]:
InChI=1/C27H25N3O5S/c1-4-34-24-14-20(7-10-23(24)35-16-19-5-8-22(9-6-19)30(32)33)15-25-26(31)29-27(36-25)28-21-12-17(2)11-18(3)13-21/h5-15H,4,16H2,1-3H3,(H,28,29,31)
InChi Info:
AuxInfo=1/1/N:1,34,35,2,13,17,7,14,16,8,31,33,29,5,21,11,32,30,12,6,28,15,9,4,22,23,26,27,25,18,24,19,20,3,10,36/E:(2,3)(5,6)(8,9)(12,13)(17,18)(32,33)/CRV:30.5/rA:36nCCOCCCCCCOCCCCCCCN+OO-CCCONCNCCCCCCCCS/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;s32;s30;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H25N3O5S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.71577 |
Area: | 776.469 |
Solvation: | -10.696 |
Coulombic: | -56.0392 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 503.571 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.43 |
LogP (Chemaxon): | 6.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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