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Chemical ID: 7028667

c1cc(c(cc1[N+](=O)[O-])Cl)c2ccc(o2)C(=O)Nc3ncc(s3)Cc4cc(ccc4Cl)Cl

Chemical ID:

7028667

Name [?]:

5-(2-chloro-4-nitro-phenyl)-N-[5-[(2,5-dichlorophenyl)methyl]thiazol-2-yl]-furan-2-carboxamide

SMILES [?]:

c1cc(c(cc1[N+](=O)[O-])Cl)c2ccc(o2)C(=O)Nc3ncc(s3)Cc4cc(ccc4Cl)Cl

InChi [?]:

InChI=1/C21H12Cl3N3O4S/c22-12-1-4-16(23)11(7-12)8-14-10-25-21(32-14)26-20(28)19-6-5-18(31-19)15-3-2-13(27(29)30)9-17(15)24/h1-7,9-10H,8H2,(H,25,26,28)

InChi Info:

AuxInfo=1/1/N:28,1,2,29,12,13,26,24,5,21,25,27,6,22,3,30,4,11,14,16,19,32,31,10,20,18,7,17,8,9,15,23/E:(29,30)/CRV:27.5/rA:32nCCCCCCN+OO-ClCCCCOCONCNCCSCCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;s3;d11;s12;d13;s11s14;s14;d16;s16;s18;d19;s20;d21;s19s22;s22;s24;s25;d26;s27;d28;d25s29;s30;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₂Cl₃N₃O₄S
All Atoms:	44
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	9.14351
Area:	723.771
Solvation:	-8.95078
Coulombic:	-47.9403

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	508.762
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.23
LogP (Chemaxon):	5.95

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value