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Chemical ID: 5379114

Cc1cccc(c1)c2nnc(o2)SCC(=O)Nc3nc(cs3)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

5379114

Name [?]:

2-[[5-(m-tolyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)thiazol-2-yl]-acetamide

SMILES [?]:

Cc1cccc(c1)c2nnc(o2)SCC(=O)Nc3nc(cs3)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H15N5O4S2/c1-12-3-2-4-14(9-12)18-23-24-20(29-18)31-11-17(26)22-19-21-16(10-30-19)13-5-7-15(8-6-13)25(27)28/h2-10H,11H2,1H3,(H,21,22,26)

InChi Info:

AuxInfo=1/1/N:1,4,3,5,24,28,25,27,7,21,14,2,23,6,26,20,15,8,18,11,19,17,9,10,29,16,30,31,12,22,13/E:(5,6)(7,8)(27,28)/CRV:25.5/rA:31nCCCCCCCCNNCOSCCONCNCCSCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s8s11;s11;s13;s14;d15;s15;s17;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₅N₅O₄S₂
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	8.27092
Area:	691.196
Solvation:	-9.00898
Coulombic:	-53.4222

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	453.496
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.16
LogP (Chemaxon):	4.99

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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