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Chemical ID: 5541482
Chemical ID:
5541482
Name [?]:
4-[(3-butyl-4-oxo-2-phenylimino-thiazolidin-5-ylidene)methyl]benzoic acid
SMILES [?]:
CCCCN1C(=O)C(=Cc2ccc(cc2)C(=O)O)SC1=Nc3ccccc3
InChi [?]:
InChI=1/C21H20N2O3S/c1-2-3-13-23-19(24)18(14-15-9-11-16(12-10-15)20(25)26)27-21(23)22-17-7-5-4-6-8-17/h4-12,14H,2-3,13H2,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,3,25,24,26,23,27,11,15,12,14,4,9,10,13,22,8,6,16,20,21,5,7,17,18,19/E:(5,6)(7,8)(9,10)(11,12)(25,26)/rA:27nCCCCNCOCCCCCCCCCOOSCNCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;w8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;s8;s5s19;w20;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7525 |
Area: | 576.535 |
Solvation: | -2.66091 |
Coulombic: | -54.492 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 380.461 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.2 |
LogP (Chemaxon): | 4.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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