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Chemical ID: 5540466
Chemical ID:
5540466
Name [?]:
methyl 4-[5-[(4-fluorophenyl)methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
COC(=O)c1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)F)S2
InChi [?]:
InChI=1/C18H13FN2O3S/c1-24-17(23)12-4-8-14(9-5-12)20-18-21-16(22)15(25-18)10-11-2-6-13(19)7-3-11/h2-10H,1H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,19,23,6,10,20,22,7,9,17,18,5,21,8,16,14,3,12,24,11,13,15,4,2,25/E:(2,3)(4,5)(6,7)(8,9)/rA:25nCOCOCCCCCCNCNCOCCCCCCCCFS/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s21;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13FN2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1488 |
Area: | 553.005 |
Solvation: | -3.67635 |
Coulombic: | -52.3503 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 356.372 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.19 |
LogP (Chemaxon): | 4.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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