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Chemical ID: 7442660
Chemical ID:
7442660
Name [?]:
N-[5-(3,4-dimethoxyphenyl)-3H-1,3,4-thiadiazol-2-ylidene]-2-methyl-benzamide
SMILES [?]:
Cc1ccccc1C(=O)N=c2[nH]nc(s2)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C18H17N3O3S/c1-11-6-4-5-7-13(11)16(22)19-18-21-20-17(25-18)12-8-9-14(23-2)15(10-12)24-3/h4-10H,1-3H3,(H,19,21,22)
InChi Info:
AuxInfo=1/1/N:1,25,23,4,5,3,6,17,18,21,2,16,7,19,20,8,14,11,10,13,12,9,24,22,15/rA:25nCCCCCCCCONCNNCSCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;w10;s11;s12;d13;s11s14;s14;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N3O3S |
All Atoms: | 42 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.3199 |
Area: | 563.271 |
Solvation: | -4.76189 |
Coulombic: | -43.8139 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 355.412 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.02 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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