Chemical ID: 5540237

CCN1C(=O)C(=Cc2ccc(c(c2)OC)OCc3ccc(cc3)Cl)SC1=Nc4ccc(cc4)C(=O)OC
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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