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Chemical ID: 5620090
Chemical ID:
5620090
Name [?]:
2-[4-(4-nitrophenyl)-2-phenylimino-thiazol-3-yl]ethanol
SMILES [?]:
c1ccc(cc1)N=c2n(c(cs2)c3ccc(cc3)[N+](=O)[O-])CCO
InChi [?]:
InChI=1/C17H15N3O3S/c21-11-10-19-16(13-6-8-15(9-7-13)20(22)23)12-24-17(19)18-14-4-2-1-3-5-14/h1-9,12,21H,10-11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,14,18,15,17,22,23,11,13,4,16,10,8,7,9,19,24,20,21,12/E:(2,3)(4,5)(6,7)(8,9)(22,23)/CRV:20.5/rA:24nCCCCCCNCNCCSCCCCCCN+OO-CCO/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s8s11;s10;s13;d14;s15;d16;d13s17;s16;d19;s19;s9;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N3O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.33251 |
Area: | 504.461 |
Solvation: | -8.27901 |
Coulombic: | -42.7689 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 341.385 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.81 |
LogP (Chemaxon): | 4.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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