Chemical ID: 7142463

CC(=O)c1cccc(c1)N2C(=O)C(=Cc3ccc4c(c3)OCO4)SC2=S
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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