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Chemical ID: 6552688
Chemical ID:
6552688
Name [?]:
8-benzylidene-2-(4-chlorophenyl)-4-methyl-9-oxo-N-phenyl-7-thia-1,5-diazabicyclo[4.3.0]nona-3,5-diene-3-carboxamide
SMILES [?]:
CC1=C(C(n2c(=O)c(=Cc3ccccc3)sc2=N1)c4ccc(cc4)Cl)C(=O)Nc5ccccc5
InChi [?]:
InChI=1/C27H20ClN3O2S/c1-17-23(25(32)30-21-10-6-3-7-11-21)24(19-12-14-20(28)15-13-19)31-26(33)22(34-27(31)29-17)16-18-8-4-2-5-9-18/h2-16,24H,1H3,(H,30,32)
InChi Info:
AuxInfo=1/1/N:1,13,32,12,14,31,33,11,15,30,34,20,24,21,23,9,2,10,19,22,29,8,3,4,26,6,17,25,18,28,5,27,7,16/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:34cCCCCNCOCCCCCCCCSCNCCCCCCClCONCCCCCC/rB:s1;d2;s3;s4;s5;d6;s6;w8;s9;s10;d11;s12;d13;d10s14;s8;s5s16;s2d17;s4;s19;d20;s21;d22;d19s23;s22;s3;d26;s26;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H20ClN3O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.7796 |
Area: | 673.689 |
Solvation: | -3.06264 |
Coulombic: | -48.1037 |
Bond Count [?]
All: | 38 |
Single: | 24 |
Double: | 14 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 485.985 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.89 |
LogP (Chemaxon): | 5.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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