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Chemical ID: 6179601

Chemical ID:

6179601

Name [?]:

2-[4-oxo-2-(p-tolylmethyleneaminoimino)thiazolidin-5-yl]acetic acid

SMILES [?]:

Cc1ccc(cc1)C=NN=C2NC(=O)C(S2)CC(=O)O

InChi [?]:

InChI=1/C13H13N3O3S/c1-8-2-4-9(5-3-8)7-14-16-13-15-12(19)10(20-13)6-11(17)18/h2-5,7,10H,6H2,1H3,(H,17,18)(H,15,16,19)

InChi Info:

AuxInfo=1/1/N:1,3,7,4,6,17,8,2,5,15,18,13,11,9,12,10,19,20,14,16/E:(2,3)(4,5)(17,18)/rA:20cCCCCCCCCNNCNCOCSCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;w10;s11;s12;d13;s13;s11s15;s15;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃N₃O₃S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	8.86334
Area:	485.392
Solvation:	-3.27146
Coulombic:	-50.2474

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	4
Chiral:	2
Rigid Segments:	4

Chemical Properties

Molecular Weight:	291.327
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.16
LogP (Chemaxon):	1.55

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