Chemical ID: 5285635

CN(c1ccc(cc1)O)C2=NC(=O)C(=Cc3ccc(o3)c4cccc(c4)[N+](=O)[O-])S2
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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