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Chemical ID: 6464117
Chemical ID:
6464117
Name [?]:
5-(9-anthrylmethylene)-2-[3-(trifluoromethyl)phenyl]imino-thiazolidin-4-one
SMILES [?]:
c1ccc2c(c1)cc3ccccc3c2C=C4C(=O)NC(=Nc5cccc(c5)C(F)(F)F)S4
InChi [?]:
InChI=1/C25H15F3N2OS/c26-25(27,28)17-8-5-9-18(13-17)29-24-30-23(31)22(32-24)14-21-19-10-3-1-6-15(19)12-16-7-2-4-11-20(16)21/h1-14H,(H,29,30,31)
InChi Info:
AuxInfo=1/1/N:1,10,2,11,24,6,9,25,23,3,12,7,27,15,5,8,26,22,4,13,14,16,17,20,28,29,30,31,21,19,18,32/E:(1,2)(3,4)(6,7)(10,11)(15,16)(19,20)(26,27,28)/rA:32nCCCCCCCCCCCCCCCCCONCNCCCCCCCFFFS/rB:s1;d2;s3;s4;d1s5;d5;s7;s8;d9;s10;d11;d8s12;d4s13;s14;w15;s16;d17;s17;s19;w20;s21;s22;d23;s24;d25;d22s26;s26;s28;s28;s28;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H15F3N2OS |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0167 |
Area: | 612.132 |
Solvation: | -3.28657 |
Coulombic: | -49.3654 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 448.461 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.55 |
LogP (Chemaxon): | 7.24 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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