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Chemical ID: 7140681

Cc1ccccc1N=C2NC(=O)C(=Cc3ccc(o3)c4ccc(cc4)[N+](=O)[O-])S2

Chemical ID:

7140681

Name [?]:

5-[[5-(4-nitrophenyl)-2-furyl]methylene]-2-(o-tolylimino)thiazolidin-4-one

SMILES [?]:

Cc1ccccc1N=C2NC(=O)C(=Cc3ccc(o3)c4ccc(cc4)[N+](=O)[O-])S2

InChi [?]:

InChI=1/C21H15N3O4S/c1-13-4-2-3-5-17(13)22-21-23-20(25)19(29-21)12-16-10-11-18(28-16)14-6-8-15(9-7-14)24(26)27/h2-12H,1H3,(H,22,23,25)

InChi Info:

AuxInfo=1/1/N:1,4,5,3,6,21,25,22,24,16,17,14,2,20,23,15,7,18,13,11,9,8,10,26,12,27,28,19,29/E:(6,7)(8,9)(26,27)/CRV:24.5/rA:29nCCCCCCCNCNCOCCCCCCOCCCCCCN+OO-S/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;s10;d11;s11;w13;s14;d15;s16;d17;s15s18;s18;s20;d21;s22;d23;d20s24;s23;d26;s26;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₅N₃O₄S
All Atoms:	44
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	6.26244
Area:	611.766
Solvation:	-9.0317
Coulombic:	-46.1197

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	4
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	405.428
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.74
LogP (Chemaxon):	5.17

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