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Chemical ID: 7143137

CCCCc1ccc(cc1)NC2=NC(=O)C(=Cc3ccc(o3)c4ccc(cc4[N+](=O)[O-])C)S2

Chemical ID:

7143137

Name [?]:

2-(4-butylphenyl)amino-5-[[5-(4-methyl-2-nitro-phenyl)-2-furyl]methylene]thiazol-4-one

SMILES [?]:

CCCCc1ccc(cc1)NC2=NC(=O)C(=Cc3ccc(o3)c4ccc(cc4[N+](=O)[O-])C)S2

InChi [?]:

InChI=1/C25H23N3O4S/c1-3-4-5-17-7-9-18(10-8-17)26-25-27-24(29)23(33-25)15-19-11-13-22(32-19)20-12-6-16(2)14-21(20)28(30)31/h6-15H,3-5H2,1-2H3,(H,26,27,29)

InChi Info:

AuxInfo=1/1/N:1,32,2,3,4,25,6,10,7,9,19,24,20,27,17,26,5,8,18,23,28,21,16,14,12,11,13,29,15,30,31,22,33/E:(7,8)(9,10)(30,31)/CRV:28.5/rA:33nCCCCCCCCCCNCNCOCCCCCCOCCCCCCN+OO-CS/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s14;w16;s17;d18;s19;d20;s18s21;s21;s23;d24;s25;d26;d23s27;s28;d29;s29;s26;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₃O₄S
All Atoms:	56
Heavy Atoms:	33
Chiral Atoms:	None

ZAP Information [?]

Total:	8.07839
Area:	696.593
Solvation:	-9.33643
Coulombic:	-43.3769

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	8
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	6.25
LogP (Chemaxon):	None

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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