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Chemical ID: 6445261
Chemical ID:
6445261
Name [?]:
5-[(4-bromophenyl)methylene]-2-(4-chloro-2-methyl-phenyl)imino-thiazolidin-4-one
SMILES [?]:
Cc1cc(ccc1N=C2NC(=O)C(=Cc3ccc(cc3)Br)S2)Cl
InChi [?]:
InChI=1/C17H12BrClN2OS/c1-10-8-13(19)6-7-14(10)20-17-21-16(22)15(23-17)9-11-2-4-12(18)5-3-11/h2-9H,1H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,16,20,17,19,5,6,3,14,2,15,18,4,7,13,11,9,21,23,8,10,12,22/E:(2,3)(4,5)/rA:23nCCCCCCCNCNCOCCCCCCCCBrSCl/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s18;s9s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12BrClN2OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9226 |
Area: | 549.573 |
Solvation: | -1.81676 |
Coulombic: | -30.3716 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 407.713 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.74 |
LogP (Chemaxon): | 6.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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