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Chemical ID: 7142700

CCCCN=C1N(C(=O)C(=Cc2ccc(o2)c3cccc(c3)[N+](=O)[O-])S1)CCCC

Chemical ID:

7142700

Name [?]:

3-butyl-2-butylimino-5-[[5-(3-nitrophenyl)-2-furyl]methylene]thiazolidin-4-one

SMILES [?]:

CCCCN=C1N(C(=O)C(=Cc2ccc(o2)c3cccc(c3)[N+](=O)[O-])S1)CCCC

InChi [?]:

InChI=1/C22H25N3O4S/c1-3-5-12-23-22-24(13-6-4-2)21(26)20(30-22)15-18-10-11-19(29-18)16-8-7-9-17(14-16)25(27)28/h7-11,14-15H,3-6,12-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,30,2,29,3,28,19,18,20,13,14,4,27,22,11,17,21,12,15,10,8,6,5,7,23,9,24,25,16,26/E:(27,28)/CRV:25.5/rA:30nCCCCNCNCOCCCCCCOCCCCCCN+OO-SCCCC/rB:s1;s2;s3;s4;w5;s6;s7;d8;s8;w10;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s21;d23;s23;s6s10;s7;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅N₃O₄S
All Atoms:	55
Heavy Atoms:	30
Chiral Atoms:	None

ZAP Information [?]

Total:	7.51124
Area:	670.428
Solvation:	-9.24946
Coulombic:	-42.3382

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	9
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.91
LogP (Chemaxon):	None

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