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Chemical ID: 4412183
Chemical ID:
4412183
Name [?]:
4-[[4-oxo-3-(p-tolyl)-2-thioxo-thiazolidin-5-ylidene]methyl]benzoic acid
SMILES [?]:
Cc1ccc(cc1)N2C(=O)C(=Cc3ccc(cc3)C(=O)O)SC2=S
InChi [?]:
InChI=1/C18H13NO3S2/c1-11-2-8-14(9-3-11)19-16(20)15(24-18(19)23)10-12-4-6-13(7-5-12)17(21)22/h2-10H,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,3,7,14,18,15,17,4,6,12,2,13,16,5,11,9,19,23,8,10,20,21,24,22/E:(2,3)(4,5)(6,7)(8,9)(21,22)/rA:24nCCCCCCCNCOCCCCCCCCCOOSCS/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s11;s8s22;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13NO3S2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1343 |
Area: | 545.537 |
Solvation: | -2.50413 |
Coulombic: | -47.6777 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 355.433 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.45 |
LogP (Chemaxon): | 4.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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