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Chemical ID: 4637286
Chemical ID:
4637286
Name [?]:
N-[5-[1-cyano-2-(4-isopropylphenyl)-vinyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILES [?]:
CC(C)c1ccc(cc1)C=C(C#N)c2nnc(s2)NC(=O)c3ccccc3
InChi [?]:
InChI=1/C21H18N4OS/c1-14(2)16-10-8-15(9-11-16)12-18(13-22)20-24-25-21(27-20)23-19(26)17-6-4-3-5-7-17/h3-12,14H,1-2H3,(H,23,25,26)
InChi Info:
AuxInfo=1/1/N:1,3,25,24,26,23,27,6,8,5,9,10,12,2,7,4,22,11,20,14,17,13,19,15,16,21,18/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:27nCCCCCCCCCCCCNCNNCSNCOCCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;t12;s11;d14;s15;d16;s14s17;s17;s19;d20;s20;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N4OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4041 |
Area: | 619.148 |
Solvation: | -3.07457 |
Coulombic: | -32.115 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 374.46 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.5 |
LogP (Chemaxon): | 4.67 |
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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