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Chemical ID: 4659987
Chemical ID:
4659987
Name [?]:
3-[5-[(3-chlorophenyl)methyl]thiazol-2-yl]-2-imino-thiazolidin-4-one
SMILES [?]:
c1cc(cc(c1)Cl)Cc2cnc(s2)N3C(=O)CSC3=N
InChi [?]:
InChI=1/C13H10ClN3OS2/c14-9-3-1-2-8(4-9)5-10-6-16-13(20-10)17-11(18)7-19-12(17)15/h1-4,6,15H,5,7H2
InChi Info:
AuxInfo=1/0/N:1,2,6,4,8,10,17,3,5,9,15,19,12,7,20,11,14,16,18,13/rA:20nCCCCCCClCCCNCSNCOCSCN/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s10;d11;s9s12;s12;s14;d15;s15;s17;s14s18;w19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10ClN3OS2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.27277 |
Area: | 495.757 |
Solvation: | -3.12115 |
Coulombic: | -33.7755 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 323.823 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.98 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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