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Chemical ID: 4705932

Chemical ID:

4705932

Name [?]:

2-[5-(benzo[1,3]dioxol-5-ylmethylene)-4-oxo-thiazol-2-yl]aminoacetic acid

SMILES [?]:

c1cc2c(cc1C=C3C(=O)N=C(S3)NCC(=O)O)OCO2

InChi [?]:

InChI=1/C13H10N2O5S/c16-11(17)5-14-13-15-12(18)10(21-13)4-7-1-2-8-9(3-7)20-6-19-8/h1-4H,5-6H2,(H,16,17)(H,14,15,18)

InChi Info:

AuxInfo=1/1/N:1,2,5,7,15,20,6,3,4,8,16,9,12,14,11,17,18,10,21,19,13/E:(16,17)/rA:21nCCCCCCCCCONCSNCCOOOCO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;d11;s8s12;s12;s14;s15;d16;s16;s4;s19;s3s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₀N₂O₅S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	7.90509
Area:	486.827
Solvation:	-4.26557
Coulombic:	-71.2924

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	4
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	306.295
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	0.93
LogP (Chemaxon):	1.6

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