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Chemical ID: 7142702

CCCCN=C1N(C(=O)C(=Cc2ccc(o2)c3ccc(cc3Cl)[N+](=O)[O-])S1)CCCC

Chemical ID:

7142702

Name [?]:

3-butyl-2-butylimino-5-[[5-(2-chloro-4-nitro-phenyl)-2-furyl]methylene]thiazolidin-4-one

SMILES [?]:

CCCCN=C1N(C(=O)C(=Cc2ccc(o2)c3ccc(cc3Cl)[N+](=O)[O-])S1)CCCC

InChi [?]:

InChI=1/C22H24ClN3O4S/c1-3-5-11-24-22-25(12-6-4-2)21(27)20(31-22)14-16-8-10-19(30-16)17-9-7-15(26(28)29)13-18(17)23/h7-10,13-14H,3-6,11-12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,31,2,30,3,29,19,13,18,14,4,28,21,11,20,12,17,22,15,10,8,6,23,5,7,24,9,25,26,16,27/E:(28,29)/CRV:26.5/rA:31nCCCCNCNCOCCCCCCOCCCCCCClN+OO-SCCCC/rB:s1;s2;s3;s4;w5;s6;s7;d8;s8;w10;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s22;s20;d24;s24;s6s10;s7;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄ClN₃O₄S
All Atoms:	55
Heavy Atoms:	31
Chiral Atoms:	None

ZAP Information [?]

Total:	8.42864
Area:	712.153
Solvation:	-9.37518
Coulombic:	-41.3257

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	9
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	5.53
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