Chemical ID: 7141354

CCCCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc4c(c3)OCO4)S2
Chemical ID:
7141354
Name [?]:
5-(benzo[1,3]dioxol-5-ylmethylene)-2-(4-butylphenyl)imino-thiazolidin-4-one
SMILES [?]:
CCCCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc4c(c3)OCO4)S2
InChi [?]:
InChI=1/C21H20N2O3S/c1-2-3-4-14-5-8-16(9-6-14)22-21-23-20(24)19(27-21)12-15-7-10-17-18(11-15)26-13-25-17/h5-12H,2-4,13H2,1H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,6,10,19,7,9,20,23,17,25,5,18,8,21,22,16,14,12,11,13,15,26,24,27/E:(5,6)(8,9)/rA:27nCCCCCCCCCCNCNCOCCCCCCCCOCOS/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21s25;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20N2O3S
All Atoms:47
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.6168
Area:602.921
Solvation:-3.45622
Coulombic:-46.3789
Bond Count [?]
All:30
Single:21
Double:9
Rotors:5
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:380.461
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.89
LogP (Chemaxon):5.69

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Descriptor Annotations

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