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Chemical ID: 7005066
Chemical ID:
7005066
Name [?]:
4-[3-allyl-5-[(4-dimethylaminophenyl)methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
CN(C)c1ccc(cc1)C=C2C(=O)N(C(=Nc3ccc(cc3)C(=O)O)S2)CC=C
InChi [?]:
InChI=1/C22H21N3O3S/c1-4-13-25-20(26)19(14-15-5-11-18(12-6-15)24(2)3)29-22(25)23-17-9-7-16(8-10-17)21(27)28/h4-12,14H,1,13H2,2-3H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:29,1,3,28,6,8,19,21,18,22,5,9,27,10,7,20,17,4,11,12,23,15,16,2,14,13,24,25,26/E:(2,3)(5,6)(7,8)(9,10)(11,12)(27,28)/rA:29nCNCCCCCCCCCCONCNCCCCCCCOOSCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s11s15;s14;s27;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21N3O3S |
All Atoms: | 50 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9771 |
Area: | 617.692 |
Solvation: | -3.4652 |
Coulombic: | -60.0366 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 407.487 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.67 |
LogP (Chemaxon): | 4.17 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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