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Chemical ID: 5547550
Chemical ID:
5547550
Name [?]:
methyl 4-[5-[(3-hydroxyphenyl)methylene]-3-methyl-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
CN1C(=O)C(=Cc2cccc(c2)O)SC1=Nc3ccc(cc3)C(=O)OC
InChi [?]:
InChI=1/C19H16N2O4S/c1-21-17(23)16(11-12-4-3-5-15(22)10-12)26-19(21)20-14-8-6-13(7-9-14)18(24)25-2/h3-11,22H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,9,8,10,19,21,18,22,12,6,7,20,17,11,5,3,23,15,16,2,13,4,24,25,14/E:(6,7)(8,9)/rA:26nCNCOCCCCCCCCOSCNCCCCCCCOOC/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s11;s5;s2s14;w15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O4S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3299 |
Area: | 564.178 |
Solvation: | -3.77453 |
Coulombic: | -60.4221 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 368.407 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.76 |
LogP (Chemaxon): | 3.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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