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Chemical ID: 6164698

c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(o3)c4ccc(cc4)Br)S2)c5ccccc5

Chemical ID:

6164698

Name [?]:

5-[[5-(4-bromophenyl)-2-furyl]methylene]-3-phenyl-2-phenylimino-thiazolidin-4-one

SMILES [?]:

c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(o3)c4ccc(cc4)Br)S2)c5ccccc5

InChi [?]:

InChI=1/C26H17BrN2O2S/c27-19-13-11-18(12-14-19)23-16-15-22(31-23)17-24-25(30)29(21-9-5-2-6-10-21)26(32-24)28-20-7-3-1-4-8-20/h1-17H

InChi Info:

AuxInfo=1/0/N:1,30,2,6,29,31,3,5,28,32,20,24,21,23,15,16,13,19,22,4,27,14,17,12,10,8,25,7,9,11,18,26/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:32nCCCCCCNCNCOCCCCCCOCCCCCCBrSCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s10;w12;s13;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s22;s8s12;s9;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₁₇BrN₂O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8086
Area:	612.597
Solvation:	-3.50638
Coulombic:	-32.9029

Bond Count [?]

All:	36
Single:	22
Double:	14
Rotors:	4
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	501.395
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	6.25
LogP (Chemaxon):	7.47

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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