ChemDB: Chemical Search
Download
Chemical ID: 5766949
Chemical ID:
5766949
Name [?]:
4-[[3-allyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-thiazolidin-5-ylidene]methyl]benzoic acid
SMILES [?]:
Cc1nnc(s1)N=C2N(C(=O)C(=Cc3ccc(cc3)C(=O)O)S2)CC=C
InChi [?]:
InChI=1/C17H14N4O3S2/c1-3-8-21-14(22)13(9-11-4-6-12(7-5-11)15(23)24)26-17(21)18-16-20-19-10(2)25-16/h3-7,9H,1,8H2,2H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:26,1,25,15,19,16,18,24,13,2,14,17,12,10,20,5,8,7,3,4,9,11,21,22,6,23/E:(4,5)(6,7)(23,24)/rA:26nCCNNCSNCNCOCCCCCCCCCOOSCCC/rB:s1;d2;s3;d4;s2s5;s5;w7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s8s12;s9;s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N4O3S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3787 |
Area: | 569.411 |
Solvation: | -2.85659 |
Coulombic: | -58.4277 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 386.45 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.98 |
LogP (Chemaxon): | 3.06 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|