Chemical ID: 7141196

Cc1ccc(cc1C)N=C2NC(=O)C(=Cc3cccc(c3)[N+](=O)[O-])S2
Chemical ID:
7141196
Name [?]:
2-(3,4-dimethylphenyl)imino-5-[(3-nitrophenyl)methylene]thiazolidin-4-one
SMILES [?]:
Cc1ccc(cc1C)N=C2NC(=O)C(=Cc3cccc(c3)[N+](=O)[O-])S2
InChi [?]:
InChI=1/C18H15N3O3S/c1-11-6-7-14(8-12(11)2)19-18-20-17(22)16(25-18)10-13-4-3-5-15(9-13)21(23)24/h3-10H,1-2H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,8,18,17,19,3,4,6,21,15,2,7,16,5,20,14,12,10,9,11,22,13,23,24,25/E:(23,24)/CRV:21.5/rA:25nCCCCCCCCNCNCOCCCCCCCCN+OO-S/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;d22;s22;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H15N3O3S
All Atoms:40
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:6.38824
Area:554.864
Solvation:-7.48335
Coulombic:-40.9057
Bond Count [?]
All:27
Single:17
Double:10
Rotors:3
Chiral:2
Rigid Segments:4
Chemical Properties
Molecular Weight:353.396
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.74
LogP (Chemaxon):5.24

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Descriptor Annotations

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