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Chemical ID: 7148295
Chemical ID:
7148295
Name [?]:
4-[5-[3-(4-dimethylaminophenyl)prop-2-enylidene]-3-methyl-4-oxo-thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
CN1C(=O)C(=CC=Cc2ccc(cc2)N(C)C)SC1=Nc3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C22H21N3O3S/c1-24(2)18-13-7-15(8-14-18)5-4-6-19-20(26)25(3)22(29-19)23-17-11-9-16(10-12-17)21(27)28/h4-14H,1-3H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:16,17,1,7,8,6,10,14,23,25,22,26,11,13,9,24,21,12,5,3,27,19,20,15,2,4,28,29,18/E:(1,2)(7,8)(9,10)(11,12)(13,14)(27,28)/rA:29nCNCOCCCCCCCCCCNCCSCNCCCCCCCOO/rB:s1;s2;d3;s3;w5;s6;w7;s8;s9;d10;s11;d12;d9s13;s12;s15;s15;s5;s2s18;w19;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21N3O3S |
All Atoms: | 50 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6732 |
Area: | 646.451 |
Solvation: | -3.48812 |
Coulombic: | -59.3685 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 3 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 407.487 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.54 |
LogP (Chemaxon): | 3.73 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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