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Chemical ID: 5542829
Chemical ID:
5542829
Name [?]:
methyl 4-[5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-phenyl]methylene]-3-ethyl-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
CCN1C(=O)C(=Cc2ccc(c(c2)OC)OCc3ccc(c(c3)Cl)Cl)SC1=Nc4ccc(cc4)C(=O)OC
InChi [?]:
InChI=1/C28H24Cl2N2O5S/c1-4-32-26(33)25(38-28(32)31-20-9-7-19(8-10-20)27(34)36-3)15-17-6-12-23(24(14-17)35-2)37-16-18-5-11-21(29)22(30)13-18/h5-15H,4,16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,15,38,2,19,9,31,33,30,34,20,10,23,13,7,17,8,18,32,29,21,22,11,12,6,4,35,27,25,24,28,3,5,36,14,37,16,26/E:(7,8)(9,10)/rA:38nCCNCOCCCCCCCCOCOCCCCCCCClClSCNCCCCCCCOOC/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11;s16;s17;s18;d19;s20;d21;d18s22;s22;s21;s6;s3s26;w27;s28;s29;d30;s31;d32;d29s33;s32;d35;s35;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H24Cl2N2O5S |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.7551 |
Area: | 810.493 |
Solvation: | -6.50719 |
Coulombic: | -60.4573 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 2 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 571.472 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 6.11 |
LogP (Chemaxon): | 6.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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