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Chemical ID: 6280278
Chemical ID:
6280278
Name [?]:
ethyl 2-[6-acetamido-2-(4-diethylaminobenzoyl)imino-benzothiazol-3-yl]acetate
SMILES [?]:
CCN(CC)c1ccc(cc1)C(=O)N=c2n(c3ccc(cc3s2)NC(=O)C)CC(=O)OCC
InChi [?]:
InChI=1/C24H28N4O4S/c1-5-27(6-2)19-11-8-17(9-12-19)23(31)26-24-28(15-22(30)32-7-3)20-13-10-18(25-16(4)29)14-21(20)33-24/h8-14H,5-7,15H2,1-4H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,5,33,27,2,4,32,8,10,19,7,11,18,21,28,25,9,20,6,17,22,29,12,15,24,14,3,16,26,30,13,31,23/E:(1,2)(5,6)(8,9)(11,12)/rA:33nCCNCCCCCCCCCONCNCCCCCCSNCOCCCOOCC/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;d12;s12;w14;s15;s16;s17;d18;s19;d20;d17s21;s15s22;s20;s24;d25;s25;s16;s28;d29;s29;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N4O4S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.935 |
Area: | 709.951 |
Solvation: | -4.81378 |
Coulombic: | -67.4297 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 468.57 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.28 |
LogP (Chemaxon): | 4.81 |
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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