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Chemical ID: 6870197

COc1cc(ccc1OCc2ccccc2)C=CC(=O)Nc3nc(cs3)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

6870197

Name [?]:

3-(4-benzyloxy-3-methoxy-phenyl)-N-[4-(4-nitrophenyl)thiazol-2-yl]-prop-2-enamide

SMILES [?]:

COc1cc(ccc1OCc2ccccc2)C=CC(=O)Nc3nc(cs3)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C26H21N3O5S/c1-33-24-15-18(7-13-23(24)34-16-19-5-3-2-4-6-19)8-14-25(30)28-26-27-22(17-35-26)20-9-11-21(12-10-20)29(31)32/h2-15,17H,16H2,1H3,(H,27,28,30)

InChi Info:

AuxInfo=1/1/N:1,14,13,15,12,16,6,17,28,32,29,31,7,18,4,10,25,5,11,27,30,24,8,3,19,22,23,21,33,20,34,35,2,9,26/E:(3,4)(5,6)(9,10)(11,12)(31,32)/CRV:29.5/rA:35nCOCCCCCCOCCCCCCCCCCONCNCCSCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s5;w17;s18;d19;s19;s21;d22;s23;d24;s22s25;s24;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₁N₃O₅S
All Atoms:	56
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	6.26374
Area:	738.754
Solvation:	-12.2051
Coulombic:	-54.411

Bond Count [?]

All:	38
Single:	24
Double:	14
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	487.528
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.14
LogP (Chemaxon):	6.26

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