Chemical ID: 7305369

CN1c2ccccc2SC1=C(C#N)C(=O)CSc3nnc(o3)c4ccc5c(c4)OCO5
Chemical ID:
7305369
Name [?]:
4-[(5-benzo[1,3]dioxol-5-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(3-methylbenzothiazol-2-ylidene)-3-oxo-butanenitrile
SMILES [?]:
CN1c2ccccc2SC1=C(C#N)C(=O)CSc3nnc(o3)c4ccc5c(c4)OCO5
InChi [?]:
InChI=1/C21H14N4O4S2/c1-25-14-4-2-3-5-18(14)31-20(25)13(9-22)15(26)10-30-21-24-23-19(29-21)12-6-7-16-17(8-12)28-11-27-16/h2-8H,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,4,7,24,25,28,12,16,30,23,11,3,14,26,27,8,21,10,18,13,20,19,2,15,31,29,22,17,9/rA:31nCNCCCCCCSCCCNCOCSCNNCOCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s2s9;w10;s11;t12;s11;d14;s14;s16;s17;d18;s19;d20;s18s21;s21;s23;d24;s25;d26;d23s27;s27;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H14N4O4S2
All Atoms:45
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:11.6581
Area:662.434
Solvation:-4.90271
Coulombic:-48.486
Bond Count [?]
All:35
Single:24
Double:10
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:450.492
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:5.4
LogP (Chemaxon):4.91

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