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Chemical ID: 5522282
Chemical ID:
5522282
Name [?]:
N-benzothiazol-2-yl-2-[4-(2,4-dichlorophenyl)thiazol-2-yl]sulfanyl-acetamide
SMILES [?]:
c1ccc2c(c1)nc(s2)NC(=O)CSc3nc(cs3)c4ccc(cc4Cl)Cl
InChi [?]:
InChI=1/C18H11Cl2N3OS3/c19-10-5-6-11(12(20)7-10)14-8-25-18(22-14)26-9-16(24)23-17-21-13-3-1-2-4-15(13)27-17/h1-8H,9H2,(H,21,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,22,21,24,18,13,23,20,25,5,17,4,11,8,15,27,26,7,16,10,12,19,14,9/rA:27nCCCCCCNCSNCOCSCNCCSCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s25;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H11Cl2N3OS3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5041 |
Area: | 645.8 |
Solvation: | -3.64094 |
Coulombic: | -33.7909 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 452.403 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.86 |
LogP (Chemaxon): | 6.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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