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Chemical ID: 5560921

c1cc(ccc1N=C2NC(=O)C(=Cc3ccc(o3)c4ccc(cc4Br)[N+](=O)[O-])S2)F

Chemical ID:

5560921

Name [?]:

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

SMILES [?]:

c1cc(ccc1N=C2NC(=O)C(=Cc3ccc(o3)c4ccc(cc4Br)[N+](=O)[O-])S2)F

InChi [?]:

InChI=1/C20H11BrFN3O4S/c21-16-9-13(25(27)28)5-7-15(16)17-8-6-14(29-17)10-18-19(26)24-20(30-18)23-12-3-1-11(22)2-4-12/h1-10H,(H,23,24,26)

InChi Info:

AuxInfo=1/1/N:2,4,1,5,21,15,20,16,23,13,3,6,22,14,19,24,17,12,10,8,25,30,7,9,26,11,27,28,18,29/E:(1,2)(3,4)(27,28)/CRV:25.5/rA:30nCCCCCCNCNCOCCCCCCOCCCCCCBrN+OO-SF/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;w12;s13;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s24;s22;d26;s26;s8s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₁BrFN₃O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	5.40054
Area:	625.701
Solvation:	-10.242
Coulombic:	-47.4496

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	4
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	488.288
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.47
LogP (Chemaxon):	5.63

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