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Chemical ID: 6181081

Chemical ID:

6181081

Name [?]:

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

SMILES [?]:

CCOC(=O)CSc1nnc(s1)NC(=O)c2ccc(cc2)C

InChi [?]:

InChI=1/C14H15N3O3S2/c1-3-20-11(18)8-21-14-17-16-13(22-14)15-12(19)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H,15,16,19)

InChi Info:

AuxInfo=1/1/N:1,22,2,18,20,17,21,6,19,16,4,14,11,8,13,10,9,5,15,3,7,12/E:(4,5)(6,7)/rA:22nCCOCOCSCNNCSNCOCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₅N₃O₃S₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6001
Area:	567.658
Solvation:	-3.59132
Coulombic:	-45.14

Bond Count [?]

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

Chemical Properties

Molecular Weight:	337.419
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.32
LogP (Chemaxon):	2.65

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