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Chemical ID: 6189721
Chemical ID:
6189721
Name [?]:
3-(2,5-dioxopyrrolidin-1-yl)-N-(2-methylsulfanylbenzothiazol-6-yl)-benzamide
SMILES [?]:
CSc1nc2ccc(cc2s1)NC(=O)c3cccc(c3)N4C(=O)CCC4=O
InChi [?]:
InChI=1/C19H15N3O3S2/c1-26-19-21-14-6-5-12(10-15(14)27-19)20-18(25)11-3-2-4-13(9-11)22-16(23)7-8-17(22)24/h2-6,9-10H,7-8H2,1H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:1,17,16,18,7,6,24,25,20,9,15,8,19,5,10,22,26,13,3,12,4,21,23,27,14,2,11/E:(7,8)(16,17)(23,24)/rA:27nCSCNCCCCCCSNCOCCCCCCNCOCCCO/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s3s10;s8;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;s21;d22;s22;s24;s21s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15N3O3S2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7259 |
Area: | 607.807 |
Solvation: | -4.46926 |
Coulombic: | -49.9318 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 397.473 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.99 |
LogP (Chemaxon): | 3.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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