ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7255456

Chemical ID:

7255456

Name [?]:

N-[4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)thiazol-2-yl]-2-methylsulfanyl-acetamide

SMILES [?]:

CSCC(=O)Nc1nc(cs1)c2ccc3c(c2)OCCO3

InChi [?]:

InChI=1/C14H14N2O3S2/c1-20-8-13(17)16-14-15-10(7-21-14)9-2-3-11-12(6-9)19-5-4-18-11/h2-3,6-7H,4-5,8H2,1H3,(H,15,16,17)

InChi Info:

AuxInfo=1/1/N:1,13,14,20,19,17,10,3,12,9,15,16,4,7,8,6,5,21,18,2,11/rA:21nCSCCONCNCCSCCCCCCOCCO/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;s7s10;s9;s12;d13;s14;d15;d12s16;s16;s18;s19;s15s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄N₂O₃S₂
All Atoms:	35
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	7.98314
Area:	512.586
Solvation:	-4.83152
Coulombic:	-41.9798

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	322.405
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.24
LogP (Chemaxon):	2.52

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