Chemical ID: 6274806

CS(=O)(=O)c1ccc2c(c1)sc(=NC(=O)Cc3cccc4c3cccc4)n2CC=C
Chemical ID:
6274806
Name [?]:
N-(3-allyl-6-methylsulfonyl-benzothiazol-2-ylidene)-2-(1-naphthyl)acetamide
SMILES [?]:
CS(=O)(=O)c1ccc2c(c1)sc(=NC(=O)Cc3cccc4c3cccc4)n2CC=C
InChi [?]:
InChI=1/C23H20N2O3S2/c1-3-13-25-20-12-11-18(30(2,27)28)15-21(20)29-23(25)24-22(26)14-17-9-6-8-16-7-4-5-10-19(16)17/h3-12,15H,1,13-14H2,2H3
InChi Info:
AuxInfo=1/0/N:30,1,29,25,24,19,26,20,18,23,6,7,28,16,10,21,17,5,22,8,9,14,12,13,27,15,3,4,11,2/E:(27,28)/CRV:30.6/rA:30nCSOOCCCCCCSCNCOCCCCCCCCCCCNCCC/rB:s1;d2;d2;s2;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s22;d23;s24;s21d25;s8s12;s27;s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H20N2O3S2
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:11.6683
Area:644.064
Solvation:-4.43326
Coulombic:-27.3838
Bond Count [?]
All:33
Single:20
Double:13
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:436.549
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.06
LogP (Chemaxon):5.25

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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