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Chemical ID: 7142463
Chemical ID:
7142463
Name [?]:
3-(3-acetylphenyl)-5-(benzo[1,3]dioxol-5-ylmethylene)-2-thioxo-thiazolidin-4-one
SMILES [?]:
CC(=O)c1cccc(c1)N2C(=O)C(=Cc3ccc4c(c3)OCO4)SC2=S
InChi [?]:
InChI=1/C19H13NO4S2/c1-11(21)13-3-2-4-14(9-13)20-18(22)17(26-19(20)25)8-12-5-6-15-16(7-12)24-10-23-15/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,7,16,17,20,14,9,22,2,15,4,8,18,19,13,11,25,10,3,12,23,21,26,24/rA:26nCCOCCCCCCNCOCCCCCCCCOCOSCS/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s8;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;s13;s10s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H13NO4S2 |
All Atoms: | 39 |
Heavy Atoms: | 26 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 9.87796 |
Area: | 570.618 |
Solvation: | -4.3875 |
Coulombic: | -42.4523 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 3 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 2.99 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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