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Chemical ID: 7140694

c1ccc(c(c1)N=C2NC(=O)C(=Cc3ccc(o3)c4ccc(cc4)[N+](=O)[O-])S2)F

Chemical ID:

7140694

Name [?]:

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

SMILES [?]:

c1ccc(c(c1)N=C2NC(=O)C(=Cc3ccc(o3)c4ccc(cc4)[N+](=O)[O-])S2)F

InChi [?]:

InChI=1/C20H12FN3O4S/c21-15-3-1-2-4-16(15)22-20-23-19(25)18(29-20)11-14-9-10-17(28-14)12-5-7-13(8-6-12)24(26)27/h1-11H,(H,22,23,25)

InChi Info:

AuxInfo=1/1/N:2,1,3,6,20,24,21,23,15,16,13,19,22,14,4,5,17,12,10,8,29,7,9,25,11,26,27,18,28/E:(5,6)(7,8)(26,27)/CRV:24.5/rA:29nCCCCCCNCNCOCCCCCCOCCCCCCN+OO-SF/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s10;w12;s13;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s22;d25;s25;s8s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₂FN₃O₄S
All Atoms:	41
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	5.01697
Area:	602.593
Solvation:	-10.0479
Coulombic:	-49.553

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	4
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	409.392
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.67
LogP (Chemaxon):	4.84

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