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Chemical ID: 7132134

c1cc(cc(c1)[N+](=O)[O-])c2ccc(o2)C=C3C(=O)N(C(=O)S3)c4cccc(c4)O

Chemical ID:

7132134

Name [?]:

3-(3-hydroxyphenyl)-5-[[5-(3-nitrophenyl)-2-furyl]methylene]thiazolidine-2,4-dione

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])c2ccc(o2)C=C3C(=O)N(C(=O)S3)c4cccc(c4)O

InChi [?]:

InChI=1/C20H12N2O6S/c23-15-6-2-4-13(10-15)21-19(24)18(29-20(21)25)11-16-7-8-17(28-16)12-3-1-5-14(9-12)22(26)27/h1-11,23H

InChi Info:

AuxInfo=1/0/N:1,25,2,24,6,26,12,11,4,28,15,3,23,5,27,13,10,16,17,20,19,7,29,18,21,8,9,14,22/E:(26,27)/CRV:22.5/rA:29nCCCCCCN+OO-CCCCOCCCONCOSCCCCCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s11;d12;s10s13;s13;w15;s16;d17;s17;s19;d20;s16s20;s19;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₂N₂O₆S
All Atoms:	41
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	5.4276
Area:	607.037
Solvation:	-9.74833
Coulombic:	-61.9266

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	4
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	408.385
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.16
LogP (Chemaxon):	3.82

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

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

Chemical Mix	Source	External ID	Descriptor	Value