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Chemical ID: 7146983
Chemical ID:
7146983
Name [?]:
4-[5-[(4-diethylaminophenyl)methylene]-3-methyl-4-oxo-thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
CCN(CC)c1ccc(cc1)C=C2C(=O)N(C(=Nc3ccc(cc3)C(=O)O)S2)C
InChi [?]:
InChI=1/C22H23N3O3S/c1-4-25(5-2)18-12-6-15(7-13-18)14-19-20(26)24(3)22(29-19)23-17-10-8-16(9-11-17)21(27)28/h6-14H,4-5H2,1-3H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,5,29,2,4,8,10,21,23,20,24,7,11,12,9,22,19,6,13,14,25,17,18,16,3,15,26,27,28/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(27,28)/rA:29nCCNCCCCCCCCCCCONCNCCCCCCCOOSC/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;w12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;s13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23N3O3S |
All Atoms: | 52 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6992 |
Area: | 633.379 |
Solvation: | -3.13524 |
Coulombic: | -58.9016 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 409.502 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.9 |
LogP (Chemaxon): | 3.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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