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Chemical ID: 7027022
Chemical ID:
7027022
Name [?]:
4-(3-allyl-2-phenylimino-thiazol-4-yl)-N,N-dimethyl-benzenesulfonamide
SMILES [?]:
CN(C)S(=O)(=O)c1ccc(cc1)c2csc(=Nc3ccccc3)n2CC=C
InChi [?]:
InChI=1/C20H21N3O2S2/c1-4-14-23-19(15-26-20(23)21-17-8-6-5-7-9-17)16-10-12-18(13-11-16)27(24,25)22(2)3/h4-13,15H,1,14H2,2-3H3
InChi Info:
AuxInfo=1/0/N:27,1,3,26,21,20,22,19,23,9,11,8,12,25,14,10,18,7,13,16,17,2,24,5,6,15,4/E:(2,3)(6,7)(8,9)(10,11)(12,13)(24,25)/CRV:27.6/rA:27nCNCSOOCCCCCCCCSCNCCCCCCNCCC/rB:s1;s2;s2;d4;d4;s4;s7;d8;s9;d10;d7s11;s10;d13;s14;s15;w16;s17;s18;d19;s20;d21;d18s22;s13s16;s24;s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N3O2S2 |
All Atoms: | 48 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4757 |
Area: | 577.603 |
Solvation: | -2.96437 |
Coulombic: | -23.4805 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 399.532 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.46 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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