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Chemical ID: 5556485

Cc1ccc(cc1[N+](=O)[O-])c2ccc(o2)C=C3C(=O)NC(=Nc4ccc(cc4)OC)S3

Chemical ID:

5556485

Name [?]:

2-(4-methoxyphenyl)imino-5-[[5-(4-methyl-3-nitro-phenyl)-2-furyl]methylene]thiazolidin-4-one

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])c2ccc(o2)C=C3C(=O)NC(=Nc4ccc(cc4)OC)S3

InChi [?]:

InChI=1/C22H17N3O5S/c1-13-3-4-14(11-18(13)25(27)28)19-10-9-17(30-19)12-20-21(26)24-22(31-20)23-15-5-7-16(29-2)8-6-15/h3-12H,1-2H3,(H,23,24,26)

InChi Info:

AuxInfo=1/1/N:1,30,3,4,24,28,25,27,13,12,6,16,2,5,23,26,14,7,11,17,18,21,22,20,8,19,9,10,29,15,31/E:(5,6)(7,8)(27,28)/CRV:25.5/rA:31nCCCCCCCN+OO-CCCCOCCCONCNCCCCCCOCS/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s12;d13;s11s14;s14;w16;s17;d18;s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s26;s29;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇N₃O₅S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	5.77905
Area:	648.674
Solvation:	-10.4378
Coulombic:	-52.1989

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	5
Chiral:	2
Rigid Segments:	6

Chemical Properties

Molecular Weight:	435.454
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.65
LogP (Chemaxon):	4.92

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