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Chemical ID: 5560668

COc1ccc(cc1c2ccc(o2)C=C3C(=O)NC(=Nc4ccc(cc4)F)S3)[N+](=O)[O-]

Chemical ID:

5560668

Name [?]:

2-(4-fluorophenyl)imino-5-[[5-(2-methoxy-5-nitro-phenyl)-2-furyl]methylene]thiazolidin-4-one

SMILES [?]:

COc1ccc(cc1c2ccc(o2)C=C3C(=O)NC(=Nc4ccc(cc4)F)S3)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H14FN3O5S/c1-29-17-8-6-14(25(27)28)10-16(17)18-9-7-15(30-18)11-19-20(26)24-21(31-19)23-13-4-2-12(22)3-5-13/h2-11H,1H3,(H,23,24,26)

InChi Info:

AuxInfo=1/1/N:1,23,25,22,26,5,11,4,10,7,14,24,21,6,12,8,3,9,15,16,19,27,20,18,29,17,30,31,2,13,28/E:(2,3)(4,5)(27,28)/CRV:25.5/rA:31nCOCCCCCCCCCCOCCCONCNCCCCCCFSN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;d11;s9s12;s12;w14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s24;s15s19;s6;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₄FN₃O₅S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	3.82975
Area:	632.56
Solvation:	-11.9843
Coulombic:	-52.6068

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	5
Chiral:	2
Rigid Segments:	6

Chemical Properties

Molecular Weight:	439.417
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.59
LogP (Chemaxon):	4.59

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value