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Chemical ID: 7142105
Chemical ID:
7142105
Name [?]:
methyl 4-[[3-(2,5-dimethylphenyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
Cc1ccc(c(c1)N2C(=O)C(=Cc3ccc(cc3)C(=O)OC)SC2=S)C
InChi [?]:
InChI=1/C20H17NO3S2/c1-12-4-5-13(2)16(10-12)21-18(22)17(26-20(21)25)11-14-6-8-15(9-7-14)19(23)24-3/h4-11H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,22,3,4,14,18,15,17,7,12,2,5,13,16,6,11,9,19,24,8,10,20,21,25,23/E:(6,7)(8,9)/rA:26nCCCCCCCNCOCCCCCCCCCOOCSCSC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s21;s11;s8s23;d24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17NO3S2 |
All Atoms: | 43 |
Heavy Atoms: | 26 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 12.2197 |
Area: | 589.818 |
Solvation: | -2.52573 |
Coulombic: | -39.9984 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 4 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.99 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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