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Chemical ID: 6468454
Chemical ID:
6468454
Name [?]:
isopropyl 8-[(4-acetoxyphenyl)methylene]-2-(4-chlorophenyl)-4-methyl-9-oxo-7-thia-1,5-diazabicyclo[4.3.0]nona-3,5-diene-3-carboxylate
SMILES [?]:
CC1=C(C(n2c(=O)c(=Cc3ccc(cc3)OC(=O)C)sc2=N1)c4ccc(cc4)Cl)C(=O)OC(C)C
InChi [?]:
InChI=1/C26H23ClN2O5S/c1-14(2)33-25(32)22-15(3)28-26-29(23(22)18-7-9-19(27)10-8-18)24(31)21(35-26)13-17-5-11-20(12-6-17)34-16(4)30/h5-14,23H,1-4H3
InChi Info:
AuxInfo=1/0/N:34,35,1,19,11,15,24,28,25,27,12,14,9,33,2,17,10,23,26,13,8,3,4,6,30,21,29,22,5,18,7,31,32,16,20/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:35cCCCCNCOCCCCCCCCOCOCSCNCCCCCCClCOOCCC/rB:s1;d2;s3;s4;s5;d6;s6;w8;s9;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;s8;s5s20;s2d21;s4;s23;d24;s25;d26;d23s27;s26;s3;d30;s30;s32;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H23ClN2O5S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.9709 |
Area: | 709.903 |
Solvation: | -3.77664 |
Coulombic: | -61.8661 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 510.99 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.52 |
LogP (Chemaxon): | 4.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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