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Chemical ID: 6456550
Chemical ID:
6456550
Name [?]:
ethyl 4-[5-[(4-allyloxy-3-methoxy-phenyl)methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(c(c3)OC)OCC=C)S2
InChi [?]:
InChI=1/C23H22N2O5S/c1-4-12-30-18-11-6-15(13-19(18)28-3)14-20-21(26)25-23(31-20)24-17-9-7-16(8-10-17)22(27)29-5-2/h4,6-11,13-14H,1,5,12H2,2-3H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:30,1,26,29,2,20,7,11,8,10,21,28,24,18,19,6,9,22,23,17,15,4,13,12,14,16,5,25,3,27,31/E:(7,8)(9,10)/rA:31nCCOCOCCCCCCNCNCOCCCCCCCCOCOCCCS/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;s28;d29;s13s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22N2O5S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2459 |
Area: | 697.719 |
Solvation: | -6.19708 |
Coulombic: | -63.9741 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 438.497 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.63 |
LogP (Chemaxon): | 4.48 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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