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Chemical ID: 5539549
Chemical ID:
5539549
Name [?]:
4-[(3-methyl-4-oxo-2-phenylimino-thiazolidin-5-ylidene)methyl]benzoic acid
SMILES [?]:
CN1C(=O)C(=Cc2ccc(cc2)C(=O)O)SC1=Nc3ccccc3
InChi [?]:
InChI=1/C18H14N2O3S/c1-20-16(21)15(11-12-7-9-13(10-8-12)17(22)23)24-18(20)19-14-5-3-2-4-6-14/h2-11H,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,22,21,23,20,24,8,12,9,11,6,7,10,19,5,3,13,17,18,2,4,14,15,16/E:(3,4)(5,6)(7,8)(9,10)(22,23)/rA:24nCNCOCCCCCCCCCOOSCNCCCCCC/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s5;s2s16;w17;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N2O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3225 |
Area: | 521.486 |
Solvation: | -2.71465 |
Coulombic: | -53.512 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 338.381 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.85 |
LogP (Chemaxon): | 3.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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