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Chemical ID: 4349362
Chemical ID:
4349362
Name [?]:
5-[(4-bromophenyl)methylene]-2-(o-tolylamino)thiazol-4-one
SMILES [?]:
Cc1ccccc1NC2=NC(=O)C(=Cc3ccc(cc3)Br)S2
InChi [?]:
InChI=1/C17H13BrN2OS/c1-11-4-2-3-5-14(11)19-17-20-16(21)15(22-17)10-12-6-8-13(18)9-7-12/h2-10H,1H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,4,5,3,6,16,20,17,19,14,2,15,18,7,13,11,9,21,8,10,12,22/E:(6,7)(8,9)/rA:22nCCCCCCCNCNCOCCCCCCCCBrS/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s18;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13BrN2OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9932 |
Area: | 512.069 |
Solvation: | -1.8085 |
Coulombic: | -30.9192 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 373.268 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.38 |
LogP (Chemaxon): | 5.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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