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Chemical ID: 7142106
Chemical ID:
7142106
Name [?]:
3-[5-[(4-methoxycarbonylphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-4-methyl-benzoic acid
SMILES [?]:
Cc1ccc(cc1N2C(=O)C(=Cc3ccc(cc3)C(=O)OC)SC2=S)C(=O)O
InChi [?]:
InChI=1/C20H15NO5S2/c1-11-3-6-14(18(23)24)10-15(11)21-17(22)16(28-20(21)27)9-12-4-7-13(8-5-12)19(25)26-2/h3-10H,1-2H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,22,3,14,18,4,15,17,12,6,2,13,16,5,7,11,9,26,19,24,8,10,27,28,20,21,25,23/E:(4,5)(7,8)(23,24)/rA:28nCCCCCCCNCOCCCCCCCCCOOCSCSCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s21;s11;s8s23;d24;s5;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15NO5S2 |
All Atoms: | 43 |
Heavy Atoms: | 28 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 12.1302 |
Area: | 620.031 |
Solvation: | -3.37059 |
Coulombic: | -66.6791 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.17 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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