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Chemical ID: 6122352

Chemical ID:

6122352

Name [?]:

ethyl 5-[(2-methoxyphenyl)methyleneaminoamino]thiadiazole-4-carboxylate

SMILES [?]:

CCOC(=O)c1c(snn1)NN=Cc2ccccc2OC

InChi [?]:

InChI=1/C13H14N4O3S/c1-3-20-13(18)11-12(21-17-15-11)16-14-8-9-6-4-5-7-10(9)19-2/h4-8,16H,3H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,2,16,17,15,18,13,14,19,6,7,4,12,10,11,9,5,20,3,8/rA:21nCCOCOCCSNNNNCCCCCCCOC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6d9;s7;s11;w12;s13;s14;d15;s16;d17;d14s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₄N₄O₃S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.09247
Area:	496.773
Solvation:	-3.32685
Coulombic:	-40.5366

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	306.341
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.82
LogP (Chemaxon):	2.42

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