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Chemical ID: 7139836
Chemical ID:
7139836
Name [?]:
2-dimethylaminoethyl 2-[5-(2-methyl-3-phenyl-prop-2-enylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]acetate
SMILES [?]:
CC(=Cc1ccccc1)C=C2C(=O)N(C(=S)S2)CC(=O)OCCN(C)C
InChi [?]:
InChI=1/C19H22N2O3S2/c1-14(11-15-7-5-4-6-8-15)12-16-18(23)21(19(25)26-16)13-17(22)24-10-9-20(2)3/h4-8,11-12H,9-10,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,26,7,6,8,5,9,23,22,3,10,18,2,4,11,19,12,15,24,14,20,13,21,16,17/E:(2,3)(5,6)(7,8)/rA:26nCCCCCCCCCCCCONCSSCCOOCCNCC/rB:s1;w2;s3;s4;d5;s6;d7;d4s8;s2;w10;s11;d12;s12;s14;d15;s11s15;s14;s18;d19;s19;s21;s22;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22N2O3S2 |
All Atoms: | 48 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1456 |
Area: | 625.613 |
Solvation: | -3.49469 |
Coulombic: | -43.6998 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 390.522 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.22 |
LogP (Chemaxon): | 3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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