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Chemical ID: 4848092
Chemical ID:
4848092
Name [?]:
3-[5-[(4-hydroxyphenyl)methylene]-3-methyl-4-oxo-thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
CN1C(=O)C(=Cc2ccc(cc2)O)SC1=Nc3cccc(c3)C(=O)O
InChi [?]:
InChI=1/C18H14N2O4S/c1-20-16(22)15(9-11-5-7-14(21)8-6-11)25-18(20)19-13-4-2-3-12(10-13)17(23)24/h2-10,21H,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,19,20,18,8,12,9,11,6,22,7,21,17,10,5,3,23,15,16,2,13,4,24,25,14/E:(5,6)(7,8)(23,24)/rA:25nCNCOCCCCCCCCOSCNCCCCCCCOO/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s10;s5;s2s14;w15;s16;s17;d18;s19;d20;d17s21;s21;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N2O4S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.80868 |
Area: | 538.928 |
Solvation: | -3.66453 |
Coulombic: | -68.0993 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 354.381 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.44 |
LogP (Chemaxon): | 3.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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