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Chemical ID: 7140708

c1cc(ccc1c2ccc(o2)C=C3C(=O)NC(=Nc4ccc(c(c4)Cl)Cl)S3)[N+](=O)[O-]

Chemical ID:

7140708

Name [?]:

2-(3,4-dichlorophenyl)imino-5-[[5-(4-nitrophenyl)-2-furyl]methylene]thiazolidin-4-one

SMILES [?]:

c1cc(ccc1c2ccc(o2)C=C3C(=O)NC(=Nc4ccc(c(c4)Cl)Cl)S3)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H11Cl2N3O4S/c21-15-7-3-12(9-16(15)22)23-20-24-19(26)18(30-20)10-14-6-8-17(29-14)11-1-4-13(5-2-11)25(27)28/h1-10H,(H,23,24,26)

InChi Info:

AuxInfo=1/1/N:1,5,20,2,4,9,21,8,24,12,6,19,3,10,22,23,7,13,14,17,26,25,18,16,28,15,29,30,11,27/E:(1,2)(4,5)(27,28)/CRV:25.5/rA:30nCCCCCCCCCCOCCCONCNCCCCCCClClSN+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s10;w12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s23;s22;s13s17;s3;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₁Cl₂N₃O₄S
All Atoms:	41
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	7.27821
Area:	658.372
Solvation:	-9.1811
Coulombic:	-46.0157

Bond Count [?]

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

Chemical Properties

Molecular Weight:	460.291
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.76
LogP (Chemaxon):	5.74

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