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Chemical ID: 6461898
Chemical ID:
6461898
Name [?]:
2-(4-methoxyphenyl)imino-5-[[4-(trifluoromethyl)phenyl]methylene]thiazolidin-4-one
SMILES [?]:
COc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)C(F)(F)F)S2
InChi [?]:
InChI=1/C18H13F3N2O2S/c1-25-14-8-6-13(7-9-14)22-17-23-16(24)15(26-17)10-11-2-4-12(5-3-11)18(19,20)21/h2-10H,1H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,17,21,18,20,5,7,4,8,15,16,19,6,3,14,12,10,22,23,24,25,9,11,13,2,26/E:(2,3)(4,5)(6,7)(8,9)(19,20,21)/rA:26nCOCCCCCCNCNCOCCCCCCCCCFFFS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;s22;s22;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13F3N2O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.82893 |
Area: | 548.682 |
Solvation: | -3.88812 |
Coulombic: | -54.9153 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 378.369 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.93 |
LogP (Chemaxon): | 4.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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