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Chemical ID: 7457266
Chemical ID:
7457266
Name [?]:
N-[5-(3,4-dimethoxyphenyl)-3H-1,3,4-thiadiazol-2-ylidene]benzamide
SMILES [?]:
COc1ccc(cc1OC)c2n[nH]c(=NC(=O)c3ccccc3)s2
InChi [?]:
InChI=1/C17H15N3O3S/c1-22-13-9-8-12(10-14(13)23-2)16-19-20-17(24-16)18-15(21)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,20,21)
InChi Info:
AuxInfo=1/1/N:1,10,21,20,22,19,23,5,4,7,18,6,3,8,16,11,14,15,12,13,17,2,9,24/E:(4,5)(6,7)/rA:24nCOCCCCCCOCCNNCNCOCCCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s11s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N3O3S |
All Atoms: | 39 |
Heavy Atoms: | 24 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 8.98892 |
Area: | 551.352 |
Solvation: | -4.79488 |
Coulombic: | -43.8752 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.58 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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