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Chemical ID: 7356346
Chemical ID:
7356346
Name [?]:
[2-oxo-2-(4-phenylphenyl)-ethyl] 8-methyl-6-phenyl-4-thia-6,7-diazabicyclo[3.3.0]octa-2,7,9-triene-3-carboxylate
SMILES [?]:
Cc1c2cc(sc2n(n1)c3ccccc3)C(=O)OCC(=O)c4ccc(cc4)c5ccccc5
InChi [?]:
InChI=1/C27H20N2O3S/c1-18-23-16-25(33-26(23)29(28-18)22-10-6-3-7-11-22)27(31)32-17-24(30)21-14-12-20(13-15-21)19-8-4-2-5-9-19/h2-16H,17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,31,13,30,32,12,14,29,33,11,15,24,26,23,27,4,19,2,28,25,22,10,3,20,5,7,16,9,8,21,17,18,6/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:33nCCCCCSCNNCCCCCCCOOCCOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d3s6;s7;d2s8;s8;s10;d11;s12;d13;d10s14;s5;d16;s16;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H20N2O3S |
All Atoms: | 53 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0703 |
Area: | 707.695 |
Solvation: | -4.62204 |
Coulombic: | -36.0279 |
Bond Count [?]
All: | 37 |
Single: | 23 |
Double: | 14 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 452.525 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.8 |
LogP (Chemaxon): | 5.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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