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Chemical ID: 7005062
Chemical ID:
7005062
Name [?]:
4-(3-allyl-5-cinnamylidene-4-oxo-thiazolidin-2-ylidene)aminobenzoic acid
SMILES [?]:
C=CCN1C(=O)C(=CC=Cc2ccccc2)SC1=Nc3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C22H18N2O3S/c1-2-15-24-20(25)19(10-6-9-16-7-4-3-5-8-16)28-22(24)23-18-13-11-17(12-14-18)21(26)27/h2-14H,1,15H2,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,14,13,15,9,12,16,10,8,22,24,21,25,3,11,23,20,7,5,26,18,19,4,6,27,28,17/E:(4,5)(7,8)(11,12)(13,14)(26,27)/rA:28nCCCNCOCCCCCCCCCCSCNCCCCCCCOO/rB:d1;s2;s3;s4;d5;s5;w7;s8;w9;s10;s11;d12;s13;d14;d11s15;s7;s4s17;w18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18N2O3S |
All Atoms: | 46 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4275 |
Area: | 612.26 |
Solvation: | -2.87904 |
Coulombic: | -56.1086 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 3 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 390.456 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.95 |
LogP (Chemaxon): | 5.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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