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Chemical ID: 6452765

Cc1ccccc1N=C2N(C(=O)C(=Cc3ccc(o3)c4ccccc4[N+](=O)[O-])S2)c5ccccc5C

Chemical ID:

6452765

Name [?]:

5-[[5-(2-nitrophenyl)-2-furyl]methylene]-3-(o-tolyl)-2-(o-tolylimino)thiazolidin-4-one

SMILES [?]:

Cc1ccccc1N=C2N(C(=O)C(=Cc3ccc(o3)c4ccccc4[N+](=O)[O-])S2)c5ccccc5C

InChi [?]:

InChI=1/C28H21N3O4S/c1-18-9-3-6-12-22(18)29-28-30(23-13-7-4-10-19(23)2)27(32)26(36-28)17-20-15-16-25(35-20)21-11-5-8-14-24(21)31(33)34/h3-17H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,36,4,33,22,5,32,23,3,34,21,6,31,24,16,17,14,2,35,15,20,7,30,25,18,13,11,9,8,10,26,12,27,28,19,29/E:(33,34)/CRV:31.5/rA:36nCCCCCCCNCNCOCCCCCCOCCCCCCN+OO-SCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;s10;d11;s11;w13;s14;d15;s16;d17;s15s18;s18;s20;d21;s22;d23;d20s24;s25;d26;s26;s9s13;s10;s30;d31;s32;d33;d30s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₁N₃O₄S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	6.11923
Area:	623.594
Solvation:	-9.47063
Coulombic:	-39.458

Bond Count [?]

All:	40
Single:	25
Double:	15
Rotors:	5
Chiral:	2
Rigid Segments:	6

Chemical Properties

Molecular Weight:	495.55
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.67
LogP (Chemaxon):	7.56

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