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Chemical ID: 7140691

Cc1ccc(cc1C)N=C2NC(=O)C(=Cc3ccc(o3)c4ccc(cc4)[N+](=O)[O-])S2

Chemical ID:

7140691

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1C)N=C2NC(=O)C(=Cc3ccc(o3)c4ccc(cc4)[N+](=O)[O-])S2

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,8,3,22,26,4,23,25,17,18,6,15,2,7,21,5,24,16,19,14,12,10,9,11,27,13,28,29,20,30/E:(4,5)(7,8)(27,28)/CRV:25.5/rA:30nCCCCCCCCNCNCOCCCCCCOCCCCCCN+OO-S/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;w9;s10;s11;d12;s12;w14;s15;d16;s17;d18;s16s19;s19;s21;d22;s23;d24;d21s25;s24;d27;s27;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	6.93008
Area:	636.683
Solvation:	-8.987
Coulombic:	-45.8361

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

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

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