Chemical ID: 6274223

C=CCn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)N4C(=O)CCC4=O)Cl
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

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