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Chemical ID: 6468054
Chemical ID:
6468054
Name [?]:
5-[(6-chlorobenzo[1,3]dioxol-5-yl)methylene]-3-(3-chlorophenyl)-thiazolidine-2,4-dione
SMILES [?]:
c1cc(cc(c1)Cl)N2C(=O)C(=Cc3cc4c(cc3Cl)OCO4)SC2=O
InChi [?]:
InChI=1/C17H9Cl2NO4S/c18-10-2-1-3-11(6-10)20-16(21)15(25-17(20)22)5-9-4-13-14(7-12(9)19)24-8-23-13/h1-7H,8H2
InChi Info:
AuxInfo=1/0/N:1,6,2,14,12,4,17,21,13,5,3,18,15,16,11,9,24,7,19,8,10,25,22,20,23/rA:25nCCCCCCClNCOCCCCCCCCClOCOSCO/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s18;s16;s20;s15s21;s11;s8s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H9Cl2NO4S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.23 |
Area: | 560.178 |
Solvation: | -3.77449 |
Coulombic: | -44.7068 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 394.229 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.14 |
LogP (Chemaxon): | 4.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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