Chemical ID: 7142461

CCCCc1ccc(cc1)N2C(=O)C(=Cc3ccc4c(c3)OCO4)SC2=S
Chemical ID:
7142461
Name [?]:
5-(benzo[1,3]dioxol-5-ylmethylene)-3-(4-butylphenyl)-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCCCc1ccc(cc1)N2C(=O)C(=Cc3ccc4c(c3)OCO4)SC2=S
InChi [?]:
InChI=1/C21H19NO3S2/c1-2-3-4-14-5-8-16(9-6-14)22-20(23)19(27-21(22)26)12-15-7-10-17-18(11-15)25-13-24-17/h5-12H,2-4,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,6,10,17,7,9,18,21,15,23,5,16,8,19,20,14,12,26,11,13,24,22,27,25/E:(5,6)(8,9)/rA:27nCCCCCCCCCCNCOCCCCCCCCOCOSCS/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19s23;s14;s11s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H19NO3S2
All Atoms:46
Heavy Atoms:27
Chiral Atoms:None
ZAP Information [?]
Total:12.2208
Area:613.939
Solvation:-3.12774
Coulombic:-36.9724
Bond Count [?]
All:30
Single:21
Double:9
Rotors:5
Chiral:None
Rigid Segments:None
Chemical Properties
Molecular Weight:None
H-Bond Donors:None
H-Bond Acceptors:None
XLogP:5.19
LogP (Chemaxon):None

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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