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Chemical ID: 6463580
Chemical ID:
6463580
Name [?]:
ethyl 4-[3-(4-ethoxycarbonylphenyl)-5-[(2-methoxyphenyl)methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccccc3OC)S2)c4ccc(cc4)C(=O)OCC
InChi [?]:
InChI=1/C29H26N2O6S/c1-4-36-27(33)19-10-14-22(15-11-19)30-29-31(23-16-12-20(13-17-23)28(34)37-5-2)26(32)25(38-29)18-21-8-6-7-9-24(21)35-3/h6-18H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,38,26,2,37,21,22,20,23,7,11,30,32,8,10,29,33,18,6,31,19,9,28,24,17,15,4,34,13,12,14,16,5,35,25,3,36,27/E:(10,11)(12,13)(14,15)(16,17)/rA:38nCCOCOCCCCCCNCNCOCCCCCCCCOCSCCCCCCCOOCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s24;s25;s13s17;s14;s28;d29;s30;d31;d28s32;s31;d34;s34;s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H26N2O6S |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6115 |
Area: | 706.144 |
Solvation: | -5.04211 |
Coulombic: | -72.3631 |
Bond Count [?]
All: | 41 |
Single: | 27 |
Double: | 14 |
Rotors: | 10 |
Chiral: | 2 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 530.593 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 5.43 |
LogP (Chemaxon): | 5.81 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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