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Chemical ID: 5285635
Chemical ID:
5285635
Name [?]:
2-[(4-hydroxyphenyl)-methyl-amino]-5-[[5-(3-nitrophenyl)-2-furyl]methylene]thiazol-4-one
SMILES [?]:
CN(c1ccc(cc1)O)C2=NC(=O)C(=Cc3ccc(o3)c4cccc(c4)[N+](=O)[O-])S2
InChi [?]:
InChI=1/C21H15N3O5S/c1-23(14-5-7-16(25)8-6-14)21-22-20(26)19(30-21)12-17-9-10-18(29-17)13-3-2-4-15(11-13)24(27)28/h2-12,25H,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,24,4,8,5,7,17,18,26,15,21,3,25,6,16,19,14,12,10,11,2,27,9,13,28,29,20,30/E:(5,6)(7,8)(27,28)/CRV:24.5/rA:30nCNCCCCCCOCNCOCCCCCCOCCCCCCN+OO-S/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s2;d10;s11;d12;s12;w14;s15;d16;s17;d18;s16s19;s19;s21;d22;s23;d24;d21s25;s25;d27;s27;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15N3O5S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.2012 |
Area: | 630.324 |
Solvation: | -10.5569 |
Coulombic: | -56.3345 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 421.427 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.93 |
LogP (Chemaxon): | 4.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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