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Chemical ID: 7029152

Cc1ccc(cc1Cl)Cc2cnc(s2)NC(=O)c3ccc(o3)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

7029152

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1Cl)Cc2cnc(s2)NC(=O)c3ccc(o3)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H16ClN3O4S/c1-13-2-3-14(11-18(13)23)10-17-12-24-22(31-17)25-21(27)20-9-8-19(30-20)15-4-6-16(7-5-15)26(28)29/h2-9,11-12H,10H2,1H3,(H,24,25,27)

InChi Info:

AuxInfo=1/1/N:1,3,4,24,28,25,27,20,19,9,6,11,2,5,23,26,10,7,21,18,16,13,8,12,15,29,17,30,31,22,14/E:(4,5)(6,7)(28,29)/CRV:26.5/rA:31nCCCCCCCClCCCNCSNCOCCCCOCCCCCCN+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;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₆ClN₃O₄S
All Atoms:	47
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	8.51766
Area:	694.277
Solvation:	-8.83926
Coulombic:	-48.7892

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	453.899
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.22
LogP (Chemaxon):	5.38

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