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Chemical ID: 5492682

COc1ccc(cc1OC)c2csc(n2)NC(=O)COc3ccccc3[N+](=O)[O-]

Chemical ID:

5492682

Name [?]:

N-[4-(3,4-dimethoxyphenyl)thiazol-2-yl]-2-(2-nitrophenoxy)-acetamide

SMILES [?]:

COc1ccc(cc1OC)c2csc(n2)NC(=O)COc3ccccc3[N+](=O)[O-]

InChi [?]:

InChI=1/C19H17N3O6S/c1-26-16-8-7-12(9-17(16)27-2)13-11-29-19(20-13)21-18(23)10-28-15-6-4-3-5-14(15)22(24)25/h3-9,11H,10H2,1-2H3,(H,20,21,23)

InChi Info:

AuxInfo=1/1/N:1,10,24,23,25,22,5,4,7,19,12,6,11,26,21,3,8,17,14,15,16,27,18,28,29,2,9,20,13/E:(24,25)/CRV:22.5/rA:29nCOCCCCCCOCCCSCNNCOCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;s11d14;s14;s16;d17;s17;s19;s20;s21;d22;s23;d24;d21s25;s26;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₇N₃O₆S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	-0.227162
Area:	635.154
Solvation:	-16.106
Coulombic:	-55.8583

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	415.421
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.84
LogP (Chemaxon):	3.67

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value