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Chemical ID: 6877578

CCCOc1ccc(cc1)C=CC(=O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

6877578

Name [?]:

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

SMILES [?]:

CCCOc1ccc(cc1)C=CC(=O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H19N3O4S/c1-2-12-28-18-9-6-15(7-10-18)8-11-20(25)23-21-22-19(14-29-21)16-4-3-5-17(13-16)24(26)27/h3-11,13-14H,2,12H2,1H3,(H,22,23,25)

InChi Info:

AuxInfo=1/1/N:1,2,23,22,24,7,9,11,6,10,12,3,26,19,8,21,25,5,18,13,16,17,15,27,14,28,29,4,20/E:(6,7)(9,10)(26,27)/CRV:24.5/rA:29nCCCOCCCCCCCCCONCNCCSCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s25;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉N₃O₄S
All Atoms:	48
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	6.60745
Area:	641.617
Solvation:	-9.43298
Coulombic:	-46.8947

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	409.459
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.57
LogP (Chemaxon):	5.55

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