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Chemical ID: 6181089

Chemical ID:

6181089

Name [?]:

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

SMILES [?]:

CCOC(=O)CSc1nnc(s1)NC(=O)c2cccc(c2)F

InChi [?]:

InChI=1/C13H12FN3O3S2/c1-2-20-10(18)7-21-13-17-16-12(22-13)15-11(19)8-4-3-5-9(14)6-8/h3-6H,2,7H2,1H3,(H,15,16,19)

InChi Info:

AuxInfo=1/1/N:1,2,18,17,19,21,6,16,20,4,14,11,8,22,13,10,9,5,15,3,7,12/rA:22nCCOCOCSCNNCSNCOCCCCCCF/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₂FN₃O₃S₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.13993
Area:	549.18
Solvation:	-4.58957
Coulombic:	-47.7812

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	341.383
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.04
LogP (Chemaxon):	2.32

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