ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7142634

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

Chemical ID:

7142634

Name [?]:

3-ethyl-2-ethylimino-5-[[5-(3-nitrophenyl)-2-furyl]methylene]thiazolidin-4-one

SMILES [?]:

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

InChi [?]:

InChI=1/C18H17N3O4S/c1-3-19-18-20(4-2)17(22)16(26-18)11-14-8-9-15(25-14)12-6-5-7-13(10-12)21(23)24/h5-11H,3-4H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,26,2,25,17,16,18,11,12,20,9,15,19,10,13,8,6,4,3,5,21,7,22,23,14,24/E:(23,24)/CRV:21.5/rA:26nCCNCNCOCCCCCCOCCCCCCN+OO-SCC/rB:s1;s2;w3;s4;s5;d6;s6;w8;s9;d10;s11;d12;s10s13;s13;s15;d16;s17;d18;d15s19;s19;d21;s21;s4s8;s5;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇N₃O₄S
All Atoms:	43
Heavy Atoms:	26
Chiral Atoms:	None

ZAP Information [?]

Total:	4.97593
Area:	570.707
Solvation:	-9.29174
Coulombic:	-40.8501

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.05
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