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Chemical ID: 7143957
Chemical ID:
7143957
Name [?]:
2-(4-bromophenyl)amino-5-[(1-methylindol-2-yl)methylene]thiazol-4-one
SMILES [?]:
Cn1c2ccccc2cc1C=C3C(=O)N=C(S3)Nc4ccc(cc4)Br
InChi [?]:
InChI=1/C19H14BrN3OS/c1-23-15(10-12-4-2-3-5-16(12)23)11-17-18(24)22-19(25-17)21-14-8-6-13(20)7-9-14/h2-11H,1H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,4,21,23,20,24,9,11,8,22,19,10,3,12,13,16,25,18,15,2,14,17/E:(6,7)(8,9)/rA:25nCNCCCCCCCCCCCONCSNCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s2d9;s10;w11;s12;d13;s13;d15;s12s16;s16;s18;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14BrN3OS |
All Atoms: | 39 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1767 |
Area: | 550.244 |
Solvation: | -2.5794 |
Coulombic: | -35.0917 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 412.304 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.62 |
LogP (Chemaxon): | 5.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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