Chemical ID: 6121528

CC(C)COc1ccc(cc1OC)C=C2C(=O)N(C(=S)S2)c3ccc4c(c3)OCO4
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

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Descriptor Annotations

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