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Chemical ID: 5492442
Chemical ID:
5492442
Name [?]:
3-(3,5-dibromo-2-methoxy-phenyl)-N-thiazol-2-yl-prop-2-enamide
SMILES [?]:
COc1c(cc(cc1Br)Br)C=CC(=O)Nc2nccs2
InChi [?]:
InChI=1/C13H10Br2N2O2S/c1-19-12-8(6-9(14)7-10(12)15)2-3-11(18)17-13-16-4-5-20-13/h2-7H,1H3,(H,16,17,18)
InChi Info:
AuxInfo=1/1/N:1,11,12,18,19,5,7,4,6,8,13,3,16,10,9,17,15,14,2,20/rA:20nCOCCCCCCBrBrCCCONCNCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s4;w11;s12;d13;s13;s15;d16;s17;d18;s16s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10Br2N2O2S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.44368 |
Area: | 485.232 |
Solvation: | -3.68712 |
Coulombic: | -33.5956 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 418.105 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.35 |
LogP (Chemaxon): | 4.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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