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Chemical ID: 4471091
Chemical ID:
4471091
Name [?]:
5-bromo-3-[2-[(4-chlorophenyl)-methyl-amino]-4-oxo-thiazol-5-ylidene]-1-methyl-indolin-2-one
SMILES [?]:
CN1c2ccc(cc2C(=C3C(=O)N=C(S3)N(C)c4ccc(cc4)Cl)C1=O)Br
InChi [?]:
InChI=1/C19H13BrClN3O2S/c1-23(12-6-4-11(21)5-7-12)19-22-17(25)16(27-19)15-13-9-10(20)3-8-14(13)24(2)18(15)26/h3-9H,1-2H3
InChi Info:
AuxInfo=1/0/N:17,1,5,20,22,19,23,4,7,6,21,18,8,3,9,10,11,25,14,27,24,13,16,2,12,26,15/E:(4,5)(6,7)/rA:27nCNCCCCCCCCCONCSNCCCCCCCClCOBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;d11;s11;d13;s10s14;s14;s16;s16;s18;d19;s20;d21;d18s22;s21;s2s9;d25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H13BrClN3O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4195 |
Area: | 596.747 |
Solvation: | -2.49923 |
Coulombic: | -41.0796 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 462.748 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.35 |
LogP (Chemaxon): | 4.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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