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Chemical ID: 6314028
Chemical ID:
6314028
Name [?]:
ethyl 2-[3-[3-(2-chlorophenyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]-2-oxo-indolin-1-yl]acetate
SMILES [?]:
CCOC(=O)CN1c2ccccc2C(=C3C(=O)N(C(=S)S3)c4ccccc4Cl)C1=O
InChi [?]:
InChI=1/C21H15ClN2O4S2/c1-2-28-16(25)11-23-14-9-5-3-7-12(14)17(19(23)26)18-20(27)24(21(29)30-18)15-10-6-4-8-13(15)22/h3-10H,2,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,11,25,10,24,12,26,9,23,6,13,27,8,22,4,14,15,29,16,19,28,7,18,5,30,17,3,20,21/rA:30nCCOCOCNCCCCCCCCCONCSSCCCCCCClCO/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;w14;s15;d16;s16;s18;d19;s15s19;s18;s22;d23;s24;d25;d22s26;s27;s7s14;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15ClN2O4S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6193 |
Area: | 641.236 |
Solvation: | -3.41155 |
Coulombic: | -55.0034 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 458.94 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.15 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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