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Chemical ID: 7457178
Chemical ID:
7457178
Name [?]:
N-[5-(3,4-dimethoxyphenyl)-3H-1,3,4-thiadiazol-2-ylidene]-2-methoxy-benzamide
SMILES [?]:
COc1ccccc1C(=O)N=c2[nH]nc(s2)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C18H17N3O4S/c1-23-13-7-5-4-6-12(13)16(22)19-18-21-20-17(26-18)11-8-9-14(24-2)15(10-11)25-3/h4-10H,1-3H3,(H,19,21,22)
InChi Info:
AuxInfo=1/1/N:1,26,24,6,5,7,4,18,19,22,17,8,3,20,21,9,15,12,11,14,13,10,2,25,23,16/rA:26nCOCCCCCCCONCNNCSCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;w11;s12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N3O4S |
All Atoms: | 43 |
Heavy Atoms: | 26 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 7.96622 |
Area: | 584.491 |
Solvation: | -6.64605 |
Coulombic: | -49.396 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.49 |
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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