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Chemical ID: 6274223
Chemical ID:
6274223
Name [?]:
N-(3-allyl-6-chloro-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)-benzamide
SMILES [?]:
C=CCn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)N4C(=O)CCC4=O)Cl
InChi [?]:
InChI=1/C21H16ClN3O3S/c1-2-11-24-16-8-5-14(22)12-17(16)29-21(24)23-20(28)13-3-6-15(7-4-13)25-18(26)9-10-19(25)27/h2-8,12H,1,9-11H2
InChi Info:
AuxInfo=1/0/N:1,2,17,21,7,18,20,6,25,26,3,9,16,8,19,5,10,23,27,14,12,29,13,4,22,24,28,15,11/E:(3,4)(6,7)(9,10)(18,19)(26,27)/rA:29nCCCNCCCCCCSCNCOCCCCCCNCOCCCOCl/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;d23;s23;s25;s22s26;d27;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16ClN3O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3303 |
Area: | 615.946 |
Solvation: | -4.06832 |
Coulombic: | -48.3833 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 425.889 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.8 |
LogP (Chemaxon): | 4.69 |
Name Annotations
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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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