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Chemical ID: 6467932

Chemical ID:

6467932

Name [?]:

5-benzylidene-2-(4-bromophenyl)imino-3-methyl-thiazolidin-4-one

SMILES [?]:

CN1C(=O)C(=Cc2ccccc2)SC1=Nc3ccc(cc3)Br

InChi [?]:

InChI=1/C17H13BrN2OS/c1-20-16(21)15(11-12-5-3-2-4-6-12)22-17(20)19-14-9-7-13(18)8-10-14/h2-11H,1H3

InChi Info:

AuxInfo=1/0/N:1,10,9,11,8,12,18,20,17,21,6,7,19,16,5,3,14,22,15,2,4,13/E:(3,4)(5,6)(7,8)(9,10)/rA:22nCNCOCCCCCCCCSCNCCCCCCBr/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s5;s2s13;w14;s15;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃BrN₂OS
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6163
Area:	500.202
Solvation:	-1.88878
Coulombic:	-26.3777

Bond Count [?]

All:	24
Single:	15
Double:	9
Rotors:	2
Chiral:	2
Rigid Segments:	3

Chemical Properties

Molecular Weight:	373.268
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.03
LogP (Chemaxon):	5.39

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