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Chemical ID: 6181096
Chemical ID:
6181096
Name [?]:
ethyl 2-[[5-(3,5-dichlorobenzoyl)amino-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILES [?]:
CCOC(=O)CSc1nnc(s1)NC(=O)c2cc(cc(c2)Cl)Cl
InChi [?]:
InChI=1/C13H11Cl2N3O3S2/c1-2-21-10(19)6-22-13-18-17-12(23-13)16-11(20)7-3-8(14)5-9(15)4-7/h3-5H,2,6H2,1H3,(H,16,17,20)
InChi Info:
AuxInfo=1/1/N:1,2,17,21,19,6,16,18,20,4,14,11,8,23,22,13,10,9,5,15,3,7,12/E:(3,4)(8,9)(14,15)/rA:23nCCOCOCSCNNCSNCOCCCCCCClCl/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11Cl2N3O3S2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6174 |
Area: | 615.885 |
Solvation: | -3.77977 |
Coulombic: | -44.665 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 392.282 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.12 |
LogP (Chemaxon): | 3.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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