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Chemical ID: 6453047

Cc1ccccc1N=C2N(C(=O)C(=Cc3cc(cc(c3O)OC)Br)S2)c4ccccc4C

Chemical ID:

6453047

Name [?]:

5-[(5-bromo-2-hydroxy-3-methoxy-phenyl)methylene]-3-(o-tolyl)-2-(o-tolylimino)thiazolidin-4-one

SMILES [?]:

Cc1ccccc1N=C2N(C(=O)C(=Cc3cc(cc(c3O)OC)Br)S2)c4ccccc4C

InChi [?]:

InChI=1/C25H21BrN2O3S/c1-15-8-4-6-10-19(15)27-25-28(20-11-7-5-9-16(20)2)24(30)22(32-25)13-17-12-18(26)14-21(31-3)23(17)29/h4-14,29H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,32,23,4,29,5,28,3,30,6,27,16,14,18,2,31,15,17,7,26,19,13,20,11,9,24,8,10,21,12,22,25/rA:32nCCCCCCCNCNCOCCCCCCCCOOCBrSCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s20;s19;s22;s17;s9s13;s10;s26;d27;s28;d29;d26s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁BrN₂O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8963
Area:	603.607
Solvation:	-4.1939
Coulombic:	-49.184

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	4
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	509.416
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.56
LogP (Chemaxon):	7.47

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