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Chemical ID: 7159109
Chemical ID:
7159109
Name [?]:
4-[[4-[[2-(4-methoxycarbonylphenyl)imino-3-methyl-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILES [?]:
CN1C(=O)C(=Cc2ccc(cc2)OCc3ccc(cc3)C(=O)O)SC1=Nc4ccc(cc4)C(=O)OC
InChi [?]:
InChI=1/C27H22N2O6S/c1-29-24(30)23(36-27(29)28-21-11-9-20(10-12-21)26(33)34-2)15-17-5-13-22(14-6-17)35-16-18-3-7-19(8-4-18)25(31)32/h3-15H,16H2,1-2H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,36,16,20,8,12,17,19,29,31,28,32,9,11,6,14,7,15,18,30,27,10,5,3,21,33,25,26,2,4,22,23,34,35,13,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(31,32)/rA:36nCNCOCCCCCCCCOCCCCCCCCOOSCNCCCCCCCOOC/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s10;s13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s5;s2s24;w25;s26;s27;d28;s29;d30;d27s31;s30;d33;s33;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H22N2O6S |
All Atoms: | 58 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.6575 |
Area: | 758.478 |
Solvation: | -5.30441 |
Coulombic: | -80.5758 |
Bond Count [?]
All: | 39 |
Single: | 25 |
Double: | 14 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 502.539 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.41 |
LogP (Chemaxon): | 5.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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