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Chemical ID: 7140873
Chemical ID:
7140873
Name [?]:
methyl 4-[[2-(4-methoxyphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
COc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)OC)S2
InChi [?]:
InChI=1/C19H16N2O4S/c1-24-15-9-7-14(8-10-15)20-19-21-17(22)16(26-19)11-12-3-5-13(6-4-12)18(23)25-2/h3-11H,1-2H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,25,17,21,18,20,5,7,4,8,15,16,19,6,3,14,12,22,10,9,11,13,23,2,24,26/E:(3,4)(5,6)(7,8)(9,10)/rA:26nCOCCCCCCNCNCOCCCCCCCCCOOCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s24;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O4S |
All Atoms: | 42 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.329 |
Area: | 578.695 |
Solvation: | -4.13834 |
Coulombic: | -55.7896 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 368.407 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.94 |
LogP (Chemaxon): | 3.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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