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Chemical ID: 4304008
Chemical ID:
4304008
Name [?]:
4-[(4-oxo-3-phenyl-2-phenylimino-thiazolidin-5-ylidene)methyl]benzoic acid
SMILES [?]:
c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(cc3)C(=O)O)S2)c4ccccc4
InChi [?]:
InChI=1/C23H16N2O3S/c26-21-20(15-16-11-13-17(14-12-16)22(27)28)29-23(24-18-7-3-1-4-8-18)25(21)19-9-5-2-6-10-19/h1-15H,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,27,2,6,26,28,3,5,25,29,15,19,16,18,13,14,17,4,24,12,10,20,8,7,9,11,21,22,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(27,28)/rA:29nCCCCCCNCNCOCCCCCCCCCOOSCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s8s12;s9;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16N2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0293 |
Area: | 558.689 |
Solvation: | -2.93792 |
Coulombic: | -54.3475 |
Bond Count [?]
All: | 32 |
Single: | 19 |
Double: | 13 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 400.451 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.41 |
LogP (Chemaxon): | 5.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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