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Chemical ID: 4619932
Chemical ID:
4619932
Name [?]:
1-acetyl-3-[2-(3,5-dichlorophenyl)amino-4-oxo-thiazol-5-ylidene]-indolin-2-one
SMILES [?]:
CC(=O)N1c2ccccc2C(=C3C(=O)N=C(S3)Nc4cc(cc(c4)Cl)Cl)C1=O
InChi [?]:
InChI=1/C19H11Cl2N3O3S/c1-9(25)24-14-5-3-2-4-13(14)15(18(24)27)16-17(26)23-19(28-16)22-12-7-10(20)6-11(21)8-12/h2-8H,1H3,(H,22,23,26)
InChi Info:
AuxInfo=1/1/N:1,8,7,9,6,22,20,24,2,21,23,19,10,5,11,12,13,27,16,26,25,18,15,4,3,14,28,17/E:(7,8)(10,11)(20,21)/rA:28nCCONCCCCCCCCCONCSNCCCCCCClClCO/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s10;w11;s12;d13;s13;d15;s12s16;s16;s18;s19;d20;s21;d22;d19s23;s23;s21;s4s11;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H11Cl2N3O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4713 |
Area: | 608.862 |
Solvation: | -2.75025 |
Coulombic: | -53.6976 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 432.28 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.48 |
LogP (Chemaxon): | 3.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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