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Chemical ID: 5540237
Chemical ID:
5540237
Name [?]:
methyl 4-[5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-phenyl]methylene]-3-ethyl-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
CCN1C(=O)C(=Cc2ccc(c(c2)OC)OCc3ccc(cc3)Cl)SC1=Nc4ccc(cc4)C(=O)OC
InChi [?]:
InChI=1/C28H25ClN2O5S/c1-4-31-26(32)25(37-28(31)30-22-12-8-20(9-13-22)27(33)35-3)16-19-7-14-23(24(15-19)34-2)36-17-18-5-10-21(29)11-6-18/h5-16H,4,17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,15,37,2,19,23,9,30,32,20,22,29,33,10,13,7,17,18,8,31,21,28,11,12,6,4,34,26,24,27,3,5,35,14,36,16,25/E:(5,6)(8,9)(10,11)(12,13)/rA:37nCCNCOCCCCCCCCOCOCCCCCCCClSCNCCCCCCCOOC/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11;s16;s17;s18;d19;s20;d21;d18s22;s21;s6;s3s25;w26;s27;s28;d29;s30;d31;d28s32;s31;d34;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H25ClN2O5S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0522 |
Area: | 783.385 |
Solvation: | -6.53247 |
Coulombic: | -60.3358 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 2 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 537.027 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 5.49 |
LogP (Chemaxon): | 6.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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