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Chemical ID: 4513894
Chemical ID:
4513894
Name [?]:
5-(5-methoxy-3-methyl-benzothiazol-2-ylidene)-3-methyl-2-thioxo-thiazolidin-4-one
SMILES [?]:
CN1c2cc(ccc2SC1=C3C(=O)N(C(=S)S3)C)OC
InChi [?]:
InChI=1/C13H12N2O2S3/c1-14-8-6-7(17-3)4-5-9(8)19-12(14)10-11(16)15(2)13(18)20-10/h4-6H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,18,20,6,7,4,5,3,8,11,12,10,15,2,14,13,19,16,9,17/rA:20nCNCCCCCCSCCCONCSSCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s2s9;w10;s11;d12;s12;s14;d15;s11s15;s14;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12N2O2S3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.53623 |
Area: | 481.342 |
Solvation: | -2.49732 |
Coulombic: | -32.5553 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 324.445 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.19 |
LogP (Chemaxon): | 3.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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