Chemical ID: 6273292

CCOCCn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)C(C)(C)C)NC(=O)C
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

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Descriptor Annotations

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