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Chemical ID: 7209946
Chemical ID:
7209946
Name [?]:
4-[5-[(2-benzyloxyphenyl)methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
c1ccc(cc1)COc2ccccc2C=C3C(=O)NC(=Nc4ccc(cc4)C(=O)[O-])S3
InChi [?]:
InChI=1/C24H18N2O4S/c27-22-21(31-24(26-22)25-19-12-10-17(11-13-19)23(28)29)14-18-8-4-5-9-20(18)30-15-16-6-2-1-3-7-16/h1-14H,15H2,(H,28,29)(H,25,26,27)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,12,11,3,5,13,10,24,26,23,27,15,7,4,25,14,22,9,16,17,28,20,21,19,18,29,30,8,31/E:(2,3)(6,7)(10,11)(12,13)(28,29)/rA:31nCCCCCCCOCCCCCCCCCONCNCCCCCCCOO-S/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;w15;s16;d17;s17;s19;w20;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H17N2O4S- |
All Atoms: | 48 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -28.3196 |
Area: | 662.108 |
Solvation: | -44.8723 |
Coulombic: | -39.5543 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 429.469 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.85 |
LogP (Chemaxon): | 5.26 |
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
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