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Chemical ID: 6347573

COc1cc(cc(c1)OC)C(=O)Nc2nc(cs2)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6347573

Name [?]:

3,5-dimethoxy-N-[4-(4-nitrophenyl)thiazol-2-yl]-benzamide

SMILES [?]:

COc1cc(cc(c1)OC)C(=O)Nc2nc(cs2)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H15N3O5S/c1-25-14-7-12(8-15(9-14)26-2)17(22)20-18-19-16(10-27-18)11-3-5-13(6-4-11)21(23)24/h3-10H,1-2H3,(H,19,20,22)

InChi Info:

AuxInfo=1/1/N:1,10,20,24,21,23,4,6,8,17,19,5,22,3,7,16,11,14,15,13,25,12,26,27,2,9,18/E:(1,2)(3,4)(5,6)(7,8)(14,15)(23,24)(25,26)/CRV:21.5/rA:27nCOCCCCCCOCCONCNCCSCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;d11;s11;s13;d14;s15;d16;s14s17;s16;s19;d20;s21;d22;d19s23;s22;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₅N₃O₅S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	4.41562
Area:	599.054
Solvation:	-10.5607
Coulombic:	-52.129

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	385.395
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.43
LogP (Chemaxon):	3.89

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