ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7010420

Chemical ID:

7010420

Name [?]:

3-allyl-5-(2-furylmethylene)-2-(3-hydroxyphenyl)imino-thiazolidin-4-one

SMILES [?]:

C=CCN1C(=O)C(=Cc2ccco2)SC1=Nc3cccc(c3)O

InChi [?]:

InChI=1/C17H14N2O3S/c1-2-8-19-16(21)15(11-14-7-4-9-22-14)23-17(19)18-12-5-3-6-13(20)10-12/h2-7,9-11,20H,1,8H2

InChi Info:

AuxInfo=1/0/N:1,2,19,11,18,20,10,3,12,22,8,17,21,9,7,5,15,16,4,23,6,13,14/rA:23nCCCNCOCCCCCCOSCNCCCCCCO/rB:d1;s2;s3;s4;d5;s5;w7;s8;d9;s10;d11;s9s12;s7;s4s14;w15;s16;s17;d18;s19;d20;d17s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₄N₂O₃S
All Atoms:	37
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	7.97167
Area:	491.853
Solvation:	-4.32465
Coulombic:	-46.2277

Bond Count [?]

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

Chemical Properties

Molecular Weight:	326.371
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.14
LogP (Chemaxon):	4.0

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