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Chemical ID: 4848000
Chemical ID:
4848000
Name [?]:
4-[5-[(4-benzyloxyphenyl)methylene]-3-methyl-4-oxo-thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
CN1C(=O)C(=Cc2ccc(cc2)OCc3ccccc3)SC1=Nc4ccc(cc4)C(=O)O
InChi [?]:
InChI=1/C25H20N2O4S/c1-27-23(28)22(32-25(27)26-20-11-9-19(10-12-20)24(29)30)15-17-7-13-21(14-8-17)31-16-18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,18,17,19,16,20,8,12,26,28,25,29,9,11,6,14,7,15,27,24,10,5,3,30,22,23,2,4,31,32,13,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(29,30)/rA:32nCNCOCCCCCCCCOCCCCCCCSCNCCCCCCCOO/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s10;s13;s14;s15;d16;s17;d18;d15s19;s5;s2s21;w22;s23;s24;d25;s26;d27;d24s28;s27;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20N2O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3773 |
Area: | 673.497 |
Solvation: | -4.46016 |
Coulombic: | -61.4899 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 444.503 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.47 |
LogP (Chemaxon): | 5.48 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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