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Chemical ID: 7143116

Cc1ccc(c(c1)NC2=NC(=O)C(=Cc3ccc(o3)c4ccc(cc4)[N+](=O)[O-])S2)O

Chemical ID:

7143116

Name [?]:

2-(2-hydroxy-5-methyl-phenyl)amino-5-[[5-(4-nitrophenyl)-2-furyl]methylene]thiazol-4-one

SMILES [?]:

Cc1ccc(c(c1)NC2=NC(=O)C(=Cc3ccc(o3)c4ccc(cc4)[N+](=O)[O-])S2)O

InChi [?]:

InChI=1/C21H15N3O5S/c1-12-2-8-17(25)16(10-12)22-21-23-20(26)19(30-21)11-15-7-9-18(29-15)13-3-5-14(6-4-13)24(27)28/h2-11,25H,1H3,(H,22,23,26)

InChi Info:

AuxInfo=1/1/N:1,3,21,25,22,24,16,4,17,7,14,2,20,23,15,6,5,18,13,11,9,8,10,26,30,12,27,28,19,29/E:(3,4)(5,6)(27,28)/CRV:24.5/rA:30nCCCCCCCNCNCOCCCCCCOCCCCCCN+OO-SO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d11;s11;w13;s14;d15;s16;d17;s15s18;s18;s20;d21;s22;d23;d20s24;s23;d26;s26;s9s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₅N₃O₅S
All Atoms:	45
Heavy Atoms:	30
Chiral Atoms:	None

ZAP Information [?]

Total:	6.03454
Area:	628.115
Solvation:	-9.66832
Coulombic:	-62.6177

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.24
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