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Chemical ID: 4315424
Chemical ID:
4315424
Name [?]:
methyl 4-[[3-(4-hydroxyphenyl)-2,4-dioxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)C=C2C(=O)N(C(=O)S2)c3ccc(cc3)O
InChi [?]:
InChI=1/C18H13NO5S/c1-24-17(22)12-4-2-11(3-5-12)10-15-16(21)19(18(23)25-15)13-6-8-14(20)9-7-13/h2-10,20H,1H3
InChi Info:
AuxInfo=1/0/N:1,7,9,6,10,20,24,21,23,11,8,5,19,22,12,13,3,16,15,25,14,4,17,2,18/E:(2,3)(4,5)(6,7)(8,9)/rA:25nCOCOCCCCCCCCCONCOSCCCCCCO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;d16;s12s16;s15;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13NO5S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.53591 |
Area: | 550.08 |
Solvation: | -4.21608 |
Coulombic: | -63.7821 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 355.366 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.67 |
LogP (Chemaxon): | 3.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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