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Chemical ID: 4840282
Chemical ID:
4840282
Name [?]:
5-benzylidene-2-[(4-hydroxyphenyl)-methyl-amino]-thiazol-4-one
SMILES [?]:
CN(c1ccc(cc1)O)C2=NC(=O)C(=Cc3ccccc3)S2
InChi [?]:
InChI=1/C17H14N2O2S/c1-19(13-7-9-14(20)10-8-13)17-18-16(21)15(22-17)11-12-5-3-2-4-6-12/h2-11,20H,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,20,17,21,4,8,5,7,15,16,3,6,14,12,10,11,2,9,13,22/E:(3,4)(5,6)(7,8)(9,10)/rA:22nCNCCCCCCOCNCOCCCCCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s2;d10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N2O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.66235 |
Area: | 503.456 |
Solvation: | -2.92405 |
Coulombic: | -41.3103 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 310.371 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.51 |
LogP (Chemaxon): | 4.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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