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Chemical ID: 7140648

CCN(CC)c1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(o3)c4ccccc4[N+](=O)[O-])S2

Chemical ID:

7140648

Name [?]:

2-(4-diethylaminophenyl)imino-5-[[5-(2-nitrophenyl)-2-furyl]methylene]thiazolidin-4-one

SMILES [?]:

CCN(CC)c1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(o3)c4ccccc4[N+](=O)[O-])S2

InChi [?]:

InChI=1/C24H22N4O4S/c1-3-27(4-2)17-11-9-16(10-12-17)25-24-26-23(29)22(33-24)15-18-13-14-21(32-18)19-7-5-6-8-20(19)28(30)31/h5-15H,3-4H2,1-2H3,(H,25,26,29)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,26,27,25,28,8,10,7,11,20,21,18,9,6,19,24,29,22,17,15,13,12,14,3,30,16,31,32,23,33/E:(1,2)(3,4)(9,10)(11,12)(30,31)/CRV:28.5/rA:33nCCNCCCCCCCCNCNCOCCCCCCOCCCCCCN+OO-S/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;d15;s15;w17;s18;d19;s20;d21;s19s22;s22;s24;d25;s26;d27;d24s28;s29;d30;s30;s13s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂N₄O₄S
All Atoms:	55
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	6.94897
Area:	677.833
Solvation:	-9.99685
Coulombic:	-48.3363

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	7
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	462.522
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.57
LogP (Chemaxon):	5.65

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

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Chemical Mix	Source	External ID	Descriptor	Value