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Chemical ID: 7140777
Chemical ID:
7140777
Name [?]:
5-[(5-bromo-2-furyl)methylene]-2-(4-ethylphenyl)imino-thiazolidin-4-one
SMILES [?]:
CCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(o3)Br)S2
InChi [?]:
InChI=1/C16H13BrN2O2S/c1-2-10-3-5-11(6-4-10)18-16-19-15(20)13(22-16)9-12-7-8-14(17)21-12/h3-9H,2H2,1H3,(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,4,8,5,7,17,18,15,3,6,16,14,19,12,10,21,9,11,13,20,22/E:(3,4)(5,6)/rA:22nCCCCCCCCNCNCOCCCCCCOBrS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;d16;s17;d18;s16s19;s19;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13BrN2O2S |
All Atoms: | 35 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.71354 |
Area: | 517.016 |
Solvation: | -3.21187 |
Coulombic: | -34.7226 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 377.257 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.5 |
LogP (Chemaxon): | 4.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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