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Chemical ID: 3966527
Chemical ID:
3966527
Name [?]:
2-[5-(2-methyl-3-phenyl-prop-2-enylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]acetic acid
SMILES [?]:
CC(=Cc1ccccc1)C=C2C(=O)N(C(=S)S2)CC(=O)O
InChi [?]:
InChI=1/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,7,6,8,5,9,3,10,18,2,4,11,19,12,15,14,20,21,13,16,17/E:(3,4)(5,6)(17,18)/rA:21nCCCCCCCCCCCCONCSSCCOO/rB:s1;w2;s3;s4;d5;s6;d7;d4s8;s2;w10;s11;d12;s12;s14;d15;s11s15;s14;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13NO3S2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.53614 |
Area: | 494.969 |
Solvation: | -2.8381 |
Coulombic: | -46.3618 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 319.401 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.05 |
LogP (Chemaxon): | 3.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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