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Chemical ID: 5128474
Chemical ID:
5128474
Name [?]:
2-[(7,8-dimethyl-5-oxo-4-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-3-yl)sulfanyl]-N-(4-nitrophenyl)-acetamide
SMILES [?]:
Cc1c(sc2c1c(=O)n(c(n2)SCC(=O)Nc3ccc(cc3)[N+](=O)[O-])c4ccccc4)C
InChi [?]:
InChI=1/C22H18N4O4S2/c1-13-14(2)32-20-19(13)21(28)25(16-6-4-3-5-7-16)22(24-20)31-12-18(27)23-15-8-10-17(11-9-15)26(29)30/h3-11H,12H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,32,29,28,30,27,31,18,22,19,21,13,2,3,17,26,20,14,6,5,7,10,16,11,9,23,15,8,24,25,12,4/E:(4,5)(6,7)(8,9)(10,11)(29,30)/CRV:26.5/rA:32nCCCSCCCONCNSCCONCCCCCCN+OO-CCCCCCC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s10;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s9;s26;d27;s28;d29;d26s30;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18N4O4S2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.38741 |
Area: | 679.031 |
Solvation: | -8.58836 |
Coulombic: | -55.3625 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 466.535 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.74 |
LogP (Chemaxon): | 5.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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