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Chemical ID: 5388573
Chemical ID:
5388573
Name [?]:
N-[4-(4-nitrophenyl)thiazol-2-yl]-2-(4-tert-butylthiazol-2-yl)sulfanyl-acetamide
SMILES [?]:
CC(C)(C)c1csc(n1)SCC(=O)Nc2nc(cs2)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H18N4O3S3/c1-18(2,3)14-9-27-17(20-14)28-10-15(23)21-16-19-13(8-26-16)11-4-6-12(7-5-11)22(24)25/h4-9H,10H2,1-3H3,(H,19,21,23)
InChi Info:
AuxInfo=1/1/N:1,3,4,21,25,22,24,18,6,11,20,23,17,5,12,15,8,2,16,9,14,26,13,27,28,19,7,10/E:(1,2,3)(4,5)(6,7)(24,25)/CRV:22.5/rA:28nCCCCCCSCNSCCONCNCCSCCCCCCN+OO-/rB:s1;s2;s2;s2;d5;s6;s7;s5d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N4O3S3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.66312 |
Area: | 665.014 |
Solvation: | -8.96223 |
Coulombic: | -43.7592 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 434.559 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.34 |
LogP (Chemaxon): | 6.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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