Chemical ID: 6622018

c1cc(cc(c1)N=C2NC(=O)C(=Cc3ccc4c(c3)OCO4)S2)C(F)(F)F
Chemical ID:
6622018
Name [?]:
5-(benzo[1,3]dioxol-5-ylmethylene)-2-[3-(trifluoromethyl)phenyl]imino-thiazolidin-4-one
SMILES [?]:
c1cc(cc(c1)N=C2NC(=O)C(=Cc3ccc4c(c3)OCO4)S2)C(F)(F)F
InChi [?]:
InChI=1/C18H11F3N2O3S/c19-18(20,21)11-2-1-3-12(8-11)22-17-23-16(24)15(27-17)7-10-4-5-13-14(6-10)26-9-25-13/h1-8H,9H2,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,15,16,19,13,4,21,14,3,5,17,18,12,10,8,24,25,26,27,7,9,11,22,20,23/E:(19,20,21)/rA:27nCCCCCCNCNCOCCCCCCCCOCOSCFFF/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s8s12;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H11F3N2O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:9.60996
Area:552.664
Solvation:-4.20665
Coulombic:-63.2639
Bond Count [?]
All:30
Single:21
Double:9
Rotors:3
Chiral:2
Rigid Segments:4
Chemical Properties
Molecular Weight:392.353
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.77
LogP (Chemaxon):4.92

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Descriptor Annotations

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