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Chemical ID: 7140063
Chemical ID:
7140063
Name [?]:
5-[(3,4-dihydroxyphenyl)methylene]-2-(4-methoxyphenyl)imino-thiazolidin-4-one
SMILES [?]:
COc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(c(c3)O)O)S2
InChi [?]:
InChI=1/C17H14N2O4S/c1-23-12-5-3-11(4-6-12)18-17-19-16(22)15(24-17)9-10-2-7-13(20)14(21)8-10/h2-9,20-21H,1H3,(H,18,19,22)
InChi Info:
AuxInfo=1/1/N:1,17,5,7,4,8,18,21,15,16,6,3,19,20,14,12,10,9,11,23,22,13,2,24/E:(3,4)(5,6)/rA:24nCOCCCCCCNCNCOCCCCCCCCOOS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s19;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N2O4S |
All Atoms: | 38 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.99826 |
Area: | 534.944 |
Solvation: | -5.37533 |
Coulombic: | -67.073 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 342.37 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 2.62 |
LogP (Chemaxon): | 3.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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