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Chemical ID: 4354644
Chemical ID:
4354644
Name [?]:
methyl 4-[5-[(3-benzyl-4-oxo-2-thioxo-thiazolidin-5-ylidene)methyl]-2-furyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)c2ccc(o2)C=C3C(=O)N(C(=S)S3)Cc4ccccc4
InChi [?]:
InChI=1/C23H17NO4S2/c1-27-22(26)17-9-7-16(8-10-17)19-12-11-18(28-19)13-20-21(25)24(23(29)30-20)14-15-5-3-2-4-6-15/h2-13H,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,28,27,29,26,30,7,9,6,10,13,12,16,24,25,8,5,14,11,17,18,3,21,20,19,4,2,15,22,23/E:(3,4)(5,6)(7,8)(9,10)/rA:30nCOCOCCCCCCCCCCOCCCONCSSCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;s14;w16;s17;d18;s18;s20;d21;s17s21;s20;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H17NO4S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8275 |
Area: | 626.911 |
Solvation: | -3.84523 |
Coulombic: | -46.7222 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 435.517 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.13 |
LogP (Chemaxon): | 4.53 |
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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