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Chemical ID: 4347971
Chemical ID:
4347971
Name [?]:
5-[(3-bromophenyl)methylene]-2-(4-fluorophenyl)amino-thiazol-4-one
SMILES [?]:
c1cc(cc(c1)Br)C=C2C(=O)N=C(S2)Nc3ccc(cc3)F
InChi [?]:
InChI=1/C16H10BrFN2OS/c17-11-3-1-2-10(8-11)9-14-15(21)20-16(22-14)19-13-6-4-12(18)5-7-13/h1-9H,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,18,20,17,21,4,8,3,5,19,16,9,10,13,7,22,15,12,11,14/E:(4,5)(6,7)/rA:22nCCCCCCBrCCCONCSNCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s3;w8;s9;d10;s10;d12;s9s13;s13;s15;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10BrFN2OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.89503 |
Area: | 502.628 |
Solvation: | -2.67066 |
Coulombic: | -33.7846 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 377.232 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.31 |
LogP (Chemaxon): | 5.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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