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Chemical ID: 4377348
Chemical ID:
4377348
Name [?]:
N-[3-[2-(4-nitrophenyl)aminothiazol-4-yl]phenyl]benzamide
SMILES [?]:
c1ccc(cc1)C(=O)Nc2cccc(c2)c3csc(n3)Nc4ccc(cc4)[N+](=O)[O-]
InChi [?]:
InChI=1/C22H16N4O3S/c27-21(15-5-2-1-3-6-15)23-18-8-4-7-16(13-18)20-14-30-22(25-20)24-17-9-11-19(12-10-17)26(28)29/h1-14H,(H,23,27)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,12,3,5,13,11,23,27,24,26,15,17,4,14,22,10,25,16,7,19,9,21,20,28,8,29,30,18/E:(2,3)(5,6)(9,10)(11,12)(28,29)/CRV:26.5/rA:30nCCCCCCCONCCCCCCCCSCNNCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s14;d16;s17;s18;s16d19;s19;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16N4O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.97653 |
Area: | 646.223 |
Solvation: | -8.17904 |
Coulombic: | -52.4826 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 416.454 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.81 |
LogP (Chemaxon): | 5.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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