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Chemical ID: 6266913

Cc1c(nc(s1)NC(=O)c2cccc(c2)[N+](=O)[O-])c3ccc(cc3)OC

Chemical ID:

6266913

Name [?]:

N-[4-(4-methoxyphenyl)-5-methyl-thiazol-2-yl]-3-nitro-benzamide

SMILES [?]:

Cc1c(nc(s1)NC(=O)c2cccc(c2)[N+](=O)[O-])c3ccc(cc3)OC

InChi [?]:

InChI=1/C18H15N3O4S/c1-11-16(12-6-8-15(25-2)9-7-12)19-18(26-11)20-17(22)13-4-3-5-14(10-13)21(23)24/h3-10H,1-2H3,(H,19,20,22)

InChi Info:

AuxInfo=1/1/N:1,26,12,11,13,20,24,21,23,15,2,19,10,14,22,3,8,5,4,7,16,9,17,18,25,6/E:(6,7)(8,9)(23,24)/CRV:21.5/rA:26nCCCNCSNCOCCCCCCN+OO-CCCCCCOC/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s14;d16;s16;s3;s19;d20;s21;d22;d19s23;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₅N₃O₄S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	5.01519
Area:	583.363
Solvation:	-9.56889
Coulombic:	-45.6896

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	369.396
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.36
LogP (Chemaxon):	4.14

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