ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7210049

Chemical ID:

7210049

Name [?]:

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

SMILES [?]:

Cc1ccccc1N=C2NC(=O)C(=Cc3cc(ccc3O)Br)S2

InChi [?]:

InChI=1/C17H13BrN2O2S/c1-10-4-2-3-5-13(10)19-17-20-16(22)15(23-17)9-11-8-12(18)6-7-14(11)21/h2-9,21H,1H3,(H,19,20,22)

InChi Info:

AuxInfo=1/1/N:1,4,5,3,6,18,19,16,14,2,15,17,7,20,13,11,9,22,8,10,21,12,23/rA:23nCCCCCCCNCNCOCCCCCCCCOBrS/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s20;s17;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃BrN₂O₂S
All Atoms:	36
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7905
Area:	534.104
Solvation:	-2.56208
Coulombic:	-45.6765

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	2
Chiral:	2
Rigid Segments:	3

Chemical Properties

Molecular Weight:	389.267
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.71
LogP (Chemaxon):	5.33

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