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Chemical ID: 6121528
Chemical ID:
6121528
Name [?]:
3-benzo[1,3]dioxol-5-yl-5-[(4-isobutoxy-3-methoxy-phenyl)methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
CC(C)COc1ccc(cc1OC)C=C2C(=O)N(C(=S)S2)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C22H21NO5S2/c1-13(2)11-26-16-6-4-14(8-18(16)25-3)9-20-21(24)23(22(29)30-20)15-5-7-17-19(10-15)28-12-27-17/h4-10,13H,11-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,13,8,23,7,24,10,14,27,4,29,2,9,22,6,25,11,26,15,16,19,18,17,12,5,30,28,20,21/E:(1,2)/rA:30nCCCCOCCCCCCOCCCCONCSSCCCCCCOCO/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;w14;s15;d16;s16;s18;d19;s15s19;s18;s22;d23;s24;d25;d22s26;s26;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21NO5S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.92252 |
Area: | 656.571 |
Solvation: | -6.49175 |
Coulombic: | -49.261 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 443.538 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.79 |
LogP (Chemaxon): | 4.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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