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Chemical ID: 7140780

Chemical ID:

7140780

Name [?]:

5-[(5-bromo-2-furyl)methylene]-2-(2-ethoxyphenyl)imino-thiazolidin-4-one

SMILES [?]:

CCOc1ccccc1N=C2NC(=O)C(=Cc3ccc(o3)Br)S2

InChi [?]:

InChI=1/C16H13BrN2O3S/c1-2-21-12-6-4-3-5-11(12)18-16-19-15(20)13(23-16)9-10-7-8-14(17)22-10/h3-9H,2H2,1H3,(H,18,19,20)

InChi Info:

AuxInfo=1/1/N:1,2,7,6,8,5,18,19,16,17,9,4,15,20,13,11,22,10,12,14,3,21,23/rA:23nCCOCCCCCCNCNCOCCCCCCOBrS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;w10;s11;s12;d13;s13;w15;s16;d17;s18;d19;s17s20;s20;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃BrN₂O₃S
All Atoms:	36
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	8.44633
Area:	533.087
Solvation:	-4.88085
Coulombic:	-41.2884

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	4
Chiral:	2
Rigid Segments:	4

Chemical Properties

Molecular Weight:	393.256
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.94
LogP (Chemaxon):	3.82

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value