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Chemical ID: 6830812

c1ccc(cc1)N=C2N(C(=O)C(=Cc3cn(c4c3cccc4)CC(=O)[O-])S2)c5ccccc5

Chemical ID:

6830812

Name [?]:

2-[3-[(4-oxo-3-phenyl-2-phenylimino-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate

SMILES [?]:

c1ccc(cc1)N=C2N(C(=O)C(=Cc3cn(c4c3cccc4)CC(=O)[O-])S2)c5ccccc5

InChi [?]:

InChI=1/C26H19N3O3S/c30-24(31)17-28-16-18(21-13-7-8-14-22(21)28)15-23-25(32)29(20-11-5-2-6-12-20)26(33-23)27-19-9-3-1-4-10-19/h1-16H,17H2,(H,30,31)/p-1

InChi Info:

AuxInfo=1/1/N:1,31,2,6,30,32,20,21,3,5,29,33,19,22,13,15,23,14,4,28,18,17,12,24,10,8,7,16,9,25,26,11,27/E:(3,4)(5,6)(9,10)(11,12)(30,31)/rA:33nCCCCCCNCNCOCCCCNCCCCCCCCOO-SCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s10;w12;s13;d14;s15;s16;s14s17;d18;s19;d20;d17s21;s16;s23;d24;s24;s8s12;s9;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₁₈N₃O₃S-
All Atoms:	51
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	-30.2809
Area:	623.994
Solvation:	-45.8807
Coulombic:	-30.8528

Bond Count [?]

All:	37
Single:	23
Double:	14
Rotors:	5
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	452.506
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.08
LogP (Chemaxon):	6.47

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