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Chemical ID: 6181078

Chemical ID:

6181078

Name [?]:

ethyl 2-[(5-benzamido-1,3,4-thiadiazol-2-yl)sulfanyl]acetate

SMILES [?]:

CCOC(=O)CSc1nnc(s1)NC(=O)c2ccccc2

InChi [?]:

InChI=1/C13H13N3O3S2/c1-2-19-10(17)8-20-13-16-15-12(21-13)14-11(18)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,14,15,18)

InChi Info:

AuxInfo=1/1/N:1,2,19,18,20,17,21,6,16,4,14,11,8,13,10,9,5,15,3,7,12/E:(4,5)(6,7)/rA:21nCCOCOCSCNNCSNCOCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃N₃O₃S₂
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.98839
Area:	542.262
Solvation:	-3.56817
Coulombic:	-45.3852

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	323.393
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.88
LogP (Chemaxon):	2.18

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