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Chemical ID: 5804439
Chemical ID:
5804439
Name [?]:
2-[4-(4-methoxyphenyl)-2-phenylimino-thiazol-3-yl]ethanol
SMILES [?]:
COc1ccc(cc1)c2csc(=Nc3ccccc3)n2CCO
InChi [?]:
InChI=1/C18H18N2O2S/c1-22-16-9-7-14(8-10-16)17-13-23-18(20(17)11-12-21)19-15-5-3-2-4-6-15/h2-10,13,21H,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,16,18,15,19,5,7,4,8,21,22,10,6,14,3,9,12,13,20,23,2,11/E:(3,4)(5,6)(7,8)(9,10)/rA:23nCOCCCCCCCCSCNCCCCCCNCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;w12;s13;s14;d15;s16;d17;d14s18;s9s12;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.20195 |
Area: | 522.717 |
Solvation: | -3.86599 |
Coulombic: | -39.1699 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 326.414 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.96 |
LogP (Chemaxon): | 4.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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