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Chemical ID: 4393367
Chemical ID:
4393367
Name [?]:
2-chloro-5-[5-[(4-oxo-3-phenethyl-2-thioxo-thiazolidin-5-ylidene)methyl]-2-furyl]-benzoic acid
SMILES [?]:
c1ccc(cc1)CCN2C(=O)C(=Cc3ccc(o3)c4ccc(c(c4)C(=O)O)Cl)SC2=S
InChi [?]:
InChI=1/C23H16ClNO4S2/c24-18-8-6-15(12-17(18)22(27)28)19-9-7-16(29-19)13-20-21(26)25(23(30)31-20)11-10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,20,15,21,16,7,8,24,13,4,19,14,23,22,17,12,10,25,30,28,9,11,26,27,18,31,29/E:(2,3)(4,5)(27,28)/rA:31nCCCCCCCCNCOCCCCCCOCCCCCCCOOClSCS/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;w12;s13;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s23;d25;s25;s22;s12;s9s29;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16ClNO4S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0485 |
Area: | 643.806 |
Solvation: | -4.04664 |
Coulombic: | -53.9659 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 469.962 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.59 |
LogP (Chemaxon): | 5.27 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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