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Chemical ID: 7028672

Cc1ccc(cc1Cl)Cc2cnc(s2)NC(=O)c3ccc(o3)c4ccc(cc4Cl)[N+](=O)[O-]

Chemical ID:

7028672

Name [?]:

N-[5-[(3-chloro-4-methyl-phenyl)methyl]thiazol-2-yl]-5-(2-chloro-4-nitro-phenyl)-furan-2-carboxamide

SMILES [?]:

Cc1ccc(cc1Cl)Cc2cnc(s2)NC(=O)c3ccc(o3)c4ccc(cc4Cl)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H15Cl2N3O4S/c1-12-2-3-13(9-17(12)23)8-15-11-25-22(32-15)26-21(28)20-7-6-19(31-20)16-5-4-14(27(29)30)10-18(16)24/h2-7,9-11H,8H2,1H3,(H,25,26,28)

InChi Info:

AuxInfo=1/1/N:1,3,4,25,24,20,19,9,6,27,11,2,5,26,10,23,7,28,21,18,16,13,8,29,12,15,30,17,31,32,22,14/E:(29,30)/CRV:27.5/rA:32nCCCCCCCClCCCNCSNCOCCCCOCCCCCCClN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d12;s10s13;s13;s15;d16;s16;d18;s19;d20;s18s21;s21;s23;d24;s25;d26;d23s27;s28;s26;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₅Cl₂N₃O₄S
All Atoms:	47
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	8.77003
Area:	717.175
Solvation:	-9.15933
Coulombic:	-47.5853

Bond Count [?]

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

Chemical Properties

Molecular Weight:	488.344
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.84
LogP (Chemaxon):	5.9

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