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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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Experimental Annotations
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Descriptor Annotations
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