Chemical ID: 4513894

CN1c2cc(ccc2SC1=C3C(=O)N(C(=S)S3)C)OC
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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