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Chemical ID: 5582710

c1ccc(cc1)c2ccc(cc2)c3csc(n3)NC(=O)C=Cc4ccc(cc4)[N+](=O)[O-]

Chemical ID:

5582710

Name [?]:

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

SMILES [?]:

c1ccc(cc1)c2ccc(cc2)c3csc(n3)NC(=O)C=Cc4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H17N3O3S/c28-23(15-8-17-6-13-21(14-7-17)27(29)30)26-24-25-22(16-31-24)20-11-9-19(10-12-20)18-4-2-1-3-5-18/h1-16H,(H,25,26,28)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,24,28,22,8,12,9,11,25,27,21,14,23,4,7,10,26,13,19,16,17,18,29,20,30,31,15/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(29,30)/CRV:27.5/rA:31nCCCCCCCCCCCCCCSCNNCOCCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;d13;s14;s15;s13d16;s16;s18;d19;s19;w21;s22;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₇N₃O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	8.42638
Area:	658.234
Solvation:	-8.02948
Coulombic:	-42.4632

Bond Count [?]

All:	34
Single:	20
Double:	14
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	427.476
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.81
LogP (Chemaxon):	6.67

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

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Chemical Mix	Source	External ID	Descriptor	Value