ChemDB: Chemical Search
Download
Chemical ID: 6611439
Chemical ID:
6611439
Name [?]:
4-[3-methyl-5-[(4-nitrophenyl)methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
CN1C(=O)C(=Cc2ccc(cc2)[N+](=O)[O-])SC1=Nc3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C18H13N3O5S/c1-20-16(22)15(10-11-2-8-14(9-3-11)21(25)26)27-18(20)19-13-6-4-12(5-7-13)17(23)24/h2-10H,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,8,12,21,23,20,24,9,11,6,7,22,19,10,5,3,25,17,18,2,13,4,26,27,14,15,16/E:(2,3)(4,5)(6,7)(8,9)(23,24)(25,26)/CRV:21.5/rA:27nCNCOCCCCCCCCN+OO-SCNCCCCCCCOO/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s5;s2s16;w17;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13N3O5S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.24234 |
Area: | 572.072 |
Solvation: | -8.05947 |
Coulombic: | -64.1748 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 383.379 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.62 |
LogP (Chemaxon): | 3.92 |
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 |
---|