ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6467579

c1ccc(cc1)N=C2N(C(=O)C(=Cc3cn(c4c3cccc4)Cc5ccc(cc5)Br)S2)c6ccccc6

Chemical ID:

6467579

Name [?]:

5-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylene]-3-phenyl-2-phenylimino-thiazolidin-4-one

SMILES [?]:

c1ccc(cc1)N=C2N(C(=O)C(=Cc3cn(c4c3cccc4)Cc5ccc(cc5)Br)S2)c6ccccc6

InChi [?]:

InChI=1/C31H22BrN3OS/c32-24-17-15-22(16-18-24)20-34-21-23(27-13-7-8-14-28(27)34)19-29-30(36)35(26-11-5-2-6-12-26)31(37-29)33-25-9-3-1-4-10-25/h1-19,21H,20H2

InChi Info:

AuxInfo=1/0/N:1,35,2,6,34,36,20,21,3,5,33,37,19,22,25,29,26,28,13,23,15,24,14,27,4,32,18,17,12,10,8,30,7,16,9,11,31/E:(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/rA:37nCCCCCCNCNCOCCCCNCCCCCCCCCCCCCBrSCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s10;w12;s13;d14;s15;s16;s14s17;d18;s19;d20;d17s21;s16;s23;s24;d25;s26;d27;d24s28;s27;s8s12;s9;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₂₂BrN₃OS
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	14.5002
Area:	699.833
Solvation:	-2.99566
Coulombic:	-34.1417

Bond Count [?]

All:	42
Single:	26
Double:	16
Rotors:	5
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	564.496
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	7.68
LogP (Chemaxon):	9.5

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