Chemical ID: 4848966

COc1cc(ccc1O)C=C2C(=O)NC(=Nc3ccccc3C(F)(F)F)S2
Chemical ID:
4848966
Name [?]:
5-[(4-hydroxy-3-methoxy-phenyl)methylene]-2-[2-(trifluoromethyl)phenyl]imino-thiazolidin-4-one
SMILES [?]:
COc1cc(ccc1O)C=C2C(=O)NC(=Nc3ccccc3C(F)(F)F)S2
InChi [?]:
InChI=1/C18H13F3N2O3S/c1-26-14-8-10(6-7-13(14)24)9-15-16(25)23-17(27-15)22-12-5-3-2-4-11(12)18(19,20)21/h2-9,24H,1H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,18,6,7,4,10,5,22,17,8,3,11,12,15,23,24,25,26,16,14,9,13,2,27/E:(19,20,21)/rA:27nCOCCCCCCOCCCONCNCCCCCCCFFFS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;w10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s22;s23;s23;s23;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H13F3N2O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:8.53556
Area:555.525
Solvation:-5.35256
Coulombic:-70.1071
Bond Count [?]
All:29
Single:20
Double:9
Rotors:4
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:394.369
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:3.53
LogP (Chemaxon):4.7

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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