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Chemical ID: 7140689

c1cc(ccc1c2ccc(o2)C=C3C(=O)NC(=Nc4ccc(cc4)O)S3)[N+](=O)[O-]

Chemical ID:

7140689

Name [?]:

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

SMILES [?]:

c1cc(ccc1c2ccc(o2)C=C3C(=O)NC(=Nc4ccc(cc4)O)S3)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H13N3O5S/c24-15-7-3-13(4-8-15)21-20-22-19(25)18(29-20)11-16-9-10-17(28-16)12-1-5-14(6-2-12)23(26)27/h1-11,24H,(H,21,22,25)

InChi Info:

AuxInfo=1/1/N:1,5,20,24,2,4,21,23,9,8,12,6,19,3,22,10,7,13,14,17,18,16,27,25,15,28,29,11,26/E:(1,2)(3,4)(5,6)(7,8)(26,27)/CRV:23.5/rA:29nCCCCCCCCCCOCCCONCNCCCCCCOSN+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s10;w12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s13s17;s3;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₃N₃O₅S
All Atoms:	42
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	5.27029
Area:	612.124
Solvation:	-10.0328
Coulombic:	-60.9714

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	4
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	407.4
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.11
LogP (Chemaxon):	4.42

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