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Chemical ID: 5366079

c1ccc(cc1)N2C(=S)C(=Cc3ccc(o3)c4cccc(c4)[N+](=O)[O-])SC2=O

Chemical ID:

5366079

Name [?]:

5-[[5-(3-nitrophenyl)-2-furyl]methylene]-3-phenyl-4-thioxo-thiazolidin-2-one

SMILES [?]:

c1ccc(cc1)N2C(=S)C(=Cc3ccc(o3)c4cccc(c4)[N+](=O)[O-])SC2=O

InChi [?]:

InChI=1/C20H12N2O4S2/c23-20-21(14-6-2-1-3-7-14)19(27)18(28-20)12-16-9-10-17(26-16)13-5-4-8-15(11-13)22(24)25/h1-12H

InChi Info:

AuxInfo=1/0/N:1,2,6,19,18,3,5,20,13,14,22,11,17,4,21,12,15,10,8,27,7,23,28,24,25,16,9,26/E:(2,3)(6,7)(24,25)/CRV:22.5/rA:28nCCCCCCNCSCCCCCCOCCCCCCN+OO-SCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;w10;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s21;d23;s23;s10;s7s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₂N₂O₄S₂
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	6.04989
Area:	581.927
Solvation:	-8.49828
Coulombic:	-38.2084

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	4
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	408.452
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.81
LogP (Chemaxon):	4.84

Name Annotations

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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