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Chemical ID: 7140068
Chemical ID:
7140068
Name [?]:
5-[(3,4-dihydroxyphenyl)methylene]-2-(3,4-dimethylphenyl)imino-thiazolidin-4-one
SMILES [?]:
Cc1ccc(cc1C)N=C2NC(=O)C(=Cc3ccc(c(c3)O)O)S2
InChi [?]:
InChI=1/C18H16N2O3S/c1-10-3-5-13(7-11(10)2)19-18-20-17(23)16(24-18)9-12-4-6-14(21)15(22)8-12/h3-9,21-22H,1-2H3,(H,19,20,23)
InChi Info:
AuxInfo=1/1/N:1,8,3,17,4,18,6,21,15,2,7,16,5,19,20,14,12,10,9,11,23,22,13,24/rA:24nCCCCCCCCNCNCOCCCCCCCCOOS/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s19;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2O3S |
All Atoms: | 40 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.39211 |
Area: | 535.5 |
Solvation: | -3.99538 |
Coulombic: | -60.6607 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 340.397 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 3.58 |
LogP (Chemaxon): | 4.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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