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Chemical ID: 7144844
Chemical ID:
7144844
Name [?]:
3-[5-[(4-formylphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-4-methyl-benzoic acid
SMILES [?]:
Cc1ccc(cc1N2C(=O)C(=Cc3ccc(cc3)C=O)SC2=S)C(=O)O
InChi [?]:
InChI=1/C19H13NO4S2/c1-11-2-7-14(18(23)24)9-15(11)20-17(22)16(26-19(20)25)8-12-3-5-13(10-21)6-4-12/h2-10H,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,3,14,18,15,17,4,12,6,19,2,13,16,5,7,11,9,24,22,8,20,10,25,26,23,21/E:(3,4)(5,6)(23,24)/rA:26nCCCCCCCNCOCCCCCCCCCOSCSCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s16;d19;s11;s8s21;d22;s5;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H13NO4S2 |
All Atoms: | 39 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5935 |
Area: | 579.785 |
Solvation: | -3.9011 |
Coulombic: | -53.8259 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 383.443 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.93 |
LogP (Chemaxon): | 4.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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