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Chemical ID: 7139954

Chemical ID:

7139954

Name [?]:

2-(2-fluorophenyl)imino-5-[(4-hydroxy-3-methoxy-phenyl)methylene]thiazolidin-4-one

SMILES [?]:

COc1cc(ccc1O)C=C2C(=O)NC(=Nc3ccccc3F)S2

InChi [?]:

InChI=1/C17H13FN2O3S/c1-23-14-8-10(6-7-13(14)21)9-15-16(22)20-17(24-15)19-12-5-3-2-4-11(12)18/h2-9,21H,1H3,(H,19,20,22)

InChi Info:

AuxInfo=1/1/N:1,20,19,21,18,6,7,4,10,5,22,17,8,3,11,12,15,23,16,14,9,13,2,24/rA:24nCOCCCCCCOCCCONCNCCCCCCFS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;w10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s22;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃FN₂O₃S
All Atoms:	37
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	7.61379
Area:	523.656
Solvation:	-5.47759
Coulombic:	-55.6341

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	3
Chiral:	2
Rigid Segments:	4

Chemical Properties

Molecular Weight:	344.361
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.76
LogP (Chemaxon):	3.95

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