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Chemical ID: 6467003
Chemical ID:
6467003
Name [?]:
4-[5-[[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-thiazolidin-5-ylidene]methyl]-2-furyl]benzoic acid
SMILES [?]:
CN1C(=O)C(=Cc2ccc(o2)c3ccc(cc3)C(=O)O)SC1=Nc4ccc(cc4)C(=O)O
InChi [?]:
InChI=1/C23H16N2O6S/c1-25-20(26)19(32-23(25)24-16-8-6-15(7-9-16)22(29)30)12-17-10-11-18(31-17)13-2-4-14(5-3-13)21(27)28/h2-12H,1H3,(H,27,28)(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,13,17,14,16,26,28,25,29,8,9,6,12,15,27,24,7,10,5,3,18,30,22,23,2,4,19,20,31,32,11,21/E:(2,3)(4,5)(6,7)(8,9)(27,28)(29,30)/rA:32nCNCOCCCCCCOCCCCCCCOOSCNCCCCCCCOO/rB:s1;s2;d3;s3;w5;s6;d7;s8;d9;s7s10;s10;s12;d13;s14;d15;d12s16;s15;d18;s18;s5;s2s21;w22;s23;s24;d25;s26;d27;d24s28;s27;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16N2O6S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3118 |
Area: | 656.057 |
Solvation: | -5.08967 |
Coulombic: | -85.2825 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 448.449 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.12 |
LogP (Chemaxon): | 3.85 |
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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