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Chemical ID: 4637593

Cc1cc(cc(c1)N=C2NC(=O)C(=Cc3ccc(o3)c4ccc(cc4)[N+](=O)[O-])S2)C

Chemical ID:

4637593

Name [?]:

2-(3,5-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)-2-furyl]methylene]thiazolidin-4-one

SMILES [?]:

Cc1cc(cc(c1)N=C2NC(=O)C(=Cc3ccc(o3)c4ccc(cc4)[N+](=O)[O-])S2)C

InChi [?]:

InChI=1/C22H17N3O4S/c1-13-9-14(2)11-16(10-13)23-22-24-21(26)20(30-22)12-18-7-8-19(29-18)15-3-5-17(6-4-15)25(27)28/h3-12H,1-2H3,(H,23,24,26)

InChi Info:

AuxInfo=1/1/N:1,30,21,25,22,24,16,17,3,7,5,14,2,4,20,6,23,15,18,13,11,9,8,10,26,12,27,28,19,29/E:(1,2)(3,4)(5,6)(10,11)(13,14)(27,28)/CRV:25.5/rA:30nCCCCCCCNCNCOCCCCCCOCCCCCCN+OO-SC/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;d11;s11;w13;s14;d15;s16;d17;s15s18;s18;s20;d21;s22;d23;d20s24;s23;d26;s26;s9s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇N₃O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	7.29393
Area:	646.891
Solvation:	-8.87833
Coulombic:	-45.939

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	4
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	419.454
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.39
LogP (Chemaxon):	5.64

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value