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Chemical ID: 6314113
Chemical ID:
6314113
Name [?]:
1-butyl-3-[3-(2-chlorophenyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]-indolin-2-one
SMILES [?]:
CCCCN1c2ccccc2C(=C3C(=O)N(C(=S)S3)c4ccccc4Cl)C1=O
InChi [?]:
InChI=1/C21H17ClN2O2S2/c1-2-3-12-23-15-10-6-4-8-13(15)17(19(23)25)18-20(26)24(21(27)28-18)16-11-7-5-9-14(16)22/h4-11H,2-3,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,9,23,8,22,10,24,7,21,4,11,25,6,20,12,13,27,14,17,26,5,16,28,15,18,19/rA:28nCCCCNCCCCCCCCCONCSSCCCCCCClCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;w12;s13;d14;s14;s16;d17;s13s17;s16;s20;d21;s22;d23;d20s24;s25;s5s12;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17ClN2O2S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3502 |
Area: | 616.563 |
Solvation: | -2.0639 |
Coulombic: | -37.6636 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 428.957 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.37 |
LogP (Chemaxon): | 4.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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