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Chemical ID: 6220082

CCOc1ccc(cc1)c2csc(n2)NC(=O)C=Cc3cccc(c3)[N+](=O)[O-]

Chemical ID:

6220082

Name [?]:

N-[4-(4-ethoxyphenyl)thiazol-2-yl]-3-(3-nitrophenyl)-prop-2-enamide

SMILES [?]:

CCOc1ccc(cc1)c2csc(n2)NC(=O)C=Cc3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H17N3O4S/c1-2-27-17-9-7-15(8-10-17)18-13-28-20(21-18)22-19(24)11-6-14-4-3-5-16(12-14)23(25)26/h3-13H,2H2,1H3,(H,21,22,24)

InChi Info:

AuxInfo=1/1/N:1,2,22,21,23,19,6,8,5,9,18,25,11,20,7,24,4,10,16,13,14,15,26,17,27,28,3,12/E:(7,8)(9,10)(25,26)/CRV:23.5/rA:28nCCOCCCCCCCCSCNNCOCCCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s13;s15;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₇N₃O₄S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	6.48121
Area:	616.069
Solvation:	-8.9205
Coulombic:	-47.4069

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	395.433
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.21
LogP (Chemaxon):	5.08

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