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Chemical ID: 7140633

COc1ccc(c(c1)OC)N=C2NC(=O)C(=Cc3ccc(o3)c4ccccc4[N+](=O)[O-])S2

Chemical ID:

7140633

Name [?]:

2-(2,4-dimethoxyphenyl)imino-5-[[5-(2-nitrophenyl)-2-furyl]methylene]thiazolidin-4-one

SMILES [?]:

COc1ccc(c(c1)OC)N=C2NC(=O)C(=Cc3ccc(o3)c4ccccc4[N+](=O)[O-])S2

InChi [?]:

InChI=1/C22H17N3O6S/c1-29-13-7-9-16(19(11-13)30-2)23-22-24-21(26)20(32-22)12-14-8-10-18(31-14)15-5-3-4-6-17(15)25(27)28/h3-12H,1-2H3,(H,23,24,26)

InChi Info:

AuxInfo=1/1/N:1,10,25,26,24,27,4,19,5,20,8,17,3,18,23,6,28,21,7,16,14,12,11,13,29,15,30,31,2,9,22,32/E:(27,28)/CRV:25.5/rA:32nCOCCCCCCOCNCNCOCCCCCCOCCCCCCN+OO-S/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;s13;d14;s14;w16;s17;d18;s19;d20;s18s21;s21;s23;d24;s25;d26;d23s27;s28;d29;s29;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇N₃O₆S
All Atoms:	49
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	3.62409
Area:	641.844
Solvation:	-12.422
Coulombic:	-54.9911

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	6
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	451.453
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.34
LogP (Chemaxon):	4.2

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