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Chemical ID: 6168596
Chemical ID:
6168596
Name [?]:
4-[(4-oxo-2-phenylimino-3-propyl-thiazolidin-5-ylidene)methyl]benzoic acid
SMILES [?]:
CCCN1C(=O)C(=Cc2ccc(cc2)C(=O)O)SC1=Nc3ccccc3
InChi [?]:
InChI=1/C20H18N2O3S/c1-2-12-22-18(23)17(13-14-8-10-15(11-9-14)19(24)25)26-20(22)21-16-6-4-3-5-7-16/h3-11,13H,2,12H2,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,24,23,25,22,26,10,14,11,13,3,8,9,12,21,7,5,15,19,20,4,6,16,17,18/E:(4,5)(6,7)(8,9)(10,11)(24,25)/rA:26nCCCNCOCCCCCCCCCOOSCNCCCCCC/rB:s1;s2;s3;s4;d5;s5;w7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;s7;s4s18;w19;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.097 |
Area: | 551.654 |
Solvation: | -2.69432 |
Coulombic: | -54.1657 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 366.435 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.63 |
LogP (Chemaxon): | 4.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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