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Chemical ID: 7140663

Cc1ccc(c(c1)N=C2NC(=O)C(=Cc3ccc(o3)c4cccc(c4)[N+](=O)[O-])S2)C

Chemical ID:

7140663

Name [?]:

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

SMILES [?]:

Cc1ccc(c(c1)N=C2NC(=O)C(=Cc3ccc(o3)c4cccc(c4)[N+](=O)[O-])S2)C

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,30,22,21,23,3,4,16,17,7,25,14,2,5,20,24,15,6,18,13,11,9,8,10,26,12,27,28,19,29/E:(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;s24;d26;s26;s9s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇N₃O₄S
All Atoms:	47
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	6.2149
Area:	628.149
Solvation:	-9.48884
Coulombic:	-45.3904

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:	4.18
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