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Chemical ID: 6273292
Chemical ID:
6273292
Name [?]:
N-[6-acetamido-3-(2-ethoxyethyl)benzothiazol-2-ylidene]-4-tert-butyl-benzamide
SMILES [?]:
CCOCCn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)C(C)(C)C)NC(=O)C
InChi [?]:
InChI=1/C24H29N3O3S/c1-6-30-14-13-27-20-12-11-19(25-16(2)28)15-21(20)31-23(27)26-22(29)17-7-9-18(10-8-17)24(3,4)5/h7-12,15H,6,13-14H2,1-5H3,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,31,25,26,27,2,19,23,20,22,9,8,5,4,11,29,18,21,10,7,12,16,14,24,28,15,6,30,17,3,13/E:(3,4,5)(7,8)(9,10)/rA:31nCCOCCNCCCCCCSCNCOCCCCCCCCCCNCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;s24;s24;s24;s10;s28;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H29N3O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.936 |
Area: | 675.685 |
Solvation: | -3.95611 |
Coulombic: | -53.0865 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 439.571 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.15 |
LogP (Chemaxon): | 5.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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