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Chemical ID: 6193316
Chemical ID:
6193316
Name [?]:
3-[5-(benzo[1,3]dioxol-5-ylmethylene)-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic acid
SMILES [?]:
c1cc(cc(c1)N2C(=O)C(=Cc3ccc4c(c3)OCO4)SC2=S)C(=O)O
InChi [?]:
InChI=1/C18H11NO5S2/c20-16-15(7-10-4-5-13-14(6-10)24-9-23-13)26-18(25)19(16)12-3-1-2-11(8-12)17(21)22/h1-8H,9H2,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,14,17,11,4,19,12,3,5,15,16,10,8,24,22,7,9,25,26,20,18,23,21/E:(21,22)/rA:26nCCCCCCNCOCCCCCCCCOCOSCSCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s10;s7s21;d22;s3;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H11NO5S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.86287 |
Area: | 563.023 |
Solvation: | -4.21272 |
Coulombic: | -62.4197 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 385.416 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.76 |
LogP (Chemaxon): | 3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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