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Chemical ID: 7132402
Chemical ID:
7132402
Name [?]:
3-(3-allyl-4-oxo-2-thiazol-2-ylimino-thiazolidin-5-ylidene)-5-bromo-indolin-2-one
SMILES [?]:
C=CCN1C(=O)C(=C2c3cc(ccc3NC2=O)Br)SC1=Nc4nccs4
InChi [?]:
InChI=1/C17H11BrN4O2S2/c1-2-6-22-15(24)13(26-17(22)21-16-19-5-7-25-16)12-10-8-9(18)3-4-11(10)20-14(12)23/h2-5,7-8H,1,6H2,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,2,12,13,24,3,25,10,11,9,14,8,7,16,5,22,20,18,23,15,21,4,17,6,26,19/rA:26nCCCNCOCCCCCCCCNCOBrSCNCNCCS/rB:d1;s2;s3;s4;d5;s5;w7;s8;s9;d10;s11;d12;d9s13;s14;s8s15;d16;s11;s7;s4s19;w20;s21;d22;s23;d24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11BrN4O2S2 |
All Atoms: | 37 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0853 |
Area: | 549.989 |
Solvation: | -2.66445 |
Coulombic: | -52.0838 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 447.331 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.09 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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