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Chemical ID: 6275313
Chemical ID:
6275313
Name [?]:
N-(3-allyl-6-ethoxy-benzothiazol-2-ylidene)-4-benzyl-benzamide
SMILES [?]:
CCOc1ccc2c(c1)sc(=NC(=O)c3ccc(cc3)Cc4ccccc4)n2CC=C
InChi [?]:
InChI=1/C26H24N2O2S/c1-3-16-28-23-15-14-22(30-4-2)18-24(23)31-26(28)27-25(29)21-12-10-20(11-13-21)17-19-8-6-5-7-9-19/h3,5-15,18H,1,4,16-17H2,2H3
InChi Info:
AuxInfo=1/0/N:31,1,30,2,25,24,26,23,27,17,19,16,20,5,6,29,21,9,22,18,15,4,7,8,13,11,12,28,14,3,10/E:(6,7)(8,9)(10,11)(12,13)/rA:31nCCOCCCCCCSCNCOCCCCCCCCCCCCCNCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s22;d23;s24;d25;d22s26;s7s11;s28;s29;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24N2O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.6419 |
Area: | 679.969 |
Solvation: | -3.35731 |
Coulombic: | -36.0605 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 428.547 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.77 |
LogP (Chemaxon): | 7.53 |
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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