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Chemical ID: 4113720
Chemical ID:
4113720
Name [?]:
5-[(4-hydroxyphenyl)methylene]-3-methyl-2-[3-(trifluoromethyl)phenyl]imino-thiazolidin-4-one
SMILES [?]:
CN1C(=O)C(=Cc2ccc(cc2)O)SC1=Nc3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C18H13F3N2O2S/c1-23-16(25)15(9-11-5-7-14(24)8-6-11)26-17(23)22-13-4-2-3-12(10-13)18(19,20)21/h2-10,24H,1H3
InChi Info:
AuxInfo=1/0/N:1,19,20,18,8,12,9,11,6,22,7,21,17,10,5,3,15,23,24,25,26,16,2,13,4,14/E:(5,6)(7,8)(19,20,21)/rA:26nCNCOCCCCCCCCOSCNCCCCCCCFFF/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s10;s5;s2s14;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13F3N2O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.68035 |
Area: | 530.715 |
Solvation: | -3.58752 |
Coulombic: | -59.4803 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 378.369 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.75 |
LogP (Chemaxon): | 5.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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