ChemDB: Chemical Search
Download
Chemical ID: 6275770
Chemical ID:
6275770
Name [?]:
4-phenyl-N-(3-prop-2-ynylbenzothiazol-2-ylidene)-benzamide
SMILES [?]:
C#CCn1c2ccccc2sc1=NC(=O)c3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C23H16N2OS/c1-2-16-25-20-10-6-7-11-21(20)27-23(25)24-22(26)19-14-12-18(13-15-19)17-8-4-3-5-9-17/h1,3-15H,16H2
InChi Info:
AuxInfo=1/0/N:1,2,25,24,26,7,8,23,27,6,9,18,20,17,21,3,22,19,16,5,10,14,12,13,4,15,11/E:(4,5)(8,9)(12,13)(14,15)/rA:27nCCCNCCCCCCSCNCOCCCCCCCCCCCC/rB:t1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16N2OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7836 |
Area: | 571.461 |
Solvation: | -2.50293 |
Coulombic: | -29.6721 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 368.452 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.05 |
LogP (Chemaxon): | 6.58 |
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 |
---|