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Chemical ID: 7004340
Chemical ID:
7004340
Name [?]:
5-(benzo[1,3]dioxol-5-ylmethylene)-2-(4-hydroxyphenyl)imino-thiazolidin-4-one
SMILES [?]:
c1cc(ccc1N=C2NC(=O)C(=Cc3ccc4c(c3)OCO4)S2)O
InChi [?]:
InChI=1/C17H12N2O4S/c20-12-4-2-11(3-5-12)18-17-19-16(21)15(24-17)8-10-1-6-13-14(7-10)23-9-22-13/h1-8,20H,9H2,(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:15,1,5,2,4,16,19,13,21,14,6,3,17,18,12,10,8,7,9,24,11,22,20,23/E:(2,3)(4,5)/rA:24nCCCCCCNCNCOCCCCCCCCOCOSO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s8s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12N2O4S |
All Atoms: | 36 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.74245 |
Area: | 524.578 |
Solvation: | -4.37198 |
Coulombic: | -60.2521 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 340.354 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.44 |
LogP (Chemaxon): | 3.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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