Chemical ID: 7132402

C=CCN1C(=O)C(=C2c3cc(ccc3NC2=O)Br)SC1=Nc4nccs4
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

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Descriptor Annotations

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