ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7140116

Chemical ID:

7140116

Name [?]:

2-(2-bromophenyl)imino-5-[(4-methoxyphenyl)methylene]thiazolidin-4-one

SMILES [?]:

COc1ccc(cc1)C=C2C(=O)NC(=Nc3ccccc3Br)S2

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,19,18,20,17,5,7,4,8,9,6,3,21,16,10,11,14,22,15,13,12,2,23/E:(6,7)(8,9)/rA:23nCOCCCCCCCCCONCNCCCCCCBrS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s21;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	10.0377
Area:	530.158
Solvation:	-3.21625
Coulombic:	-37.0048

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	3
Chiral:	2
Rigid Segments:	4

Chemical Properties

Molecular Weight:	389.267
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.81
LogP (Chemaxon):	4.89

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value