Chemical ID: 6274829

COc1cc2ccccc2cc1C(=O)N=c3n(c4ccc(cc4s3)S(=O)(=O)C)CC=C
Chemical ID:
6274829
Name [?]:
N-(3-allyl-6-methylsulfonyl-benzothiazol-2-ylidene)-3-methoxy-naphthalene-2-carboxamide
SMILES [?]:
COc1cc2ccccc2cc1C(=O)N=c3n(c4ccc(cc4s3)S(=O)(=O)C)CC=C
InChi [?]:
InChI=1/C23H20N2O4S2/c1-4-11-25-19-10-9-17(31(3,27)28)14-21(19)30-23(25)24-22(26)18-12-15-7-5-6-8-16(15)13-20(18)29-2/h4-10,12-14H,1,11H2,2-3H3
InChi Info:
AuxInfo=1/0/N:31,1,28,30,8,7,9,6,20,19,29,11,4,22,10,5,21,12,18,3,23,13,16,15,17,14,26,27,2,24,25/E:(27,28)/CRV:31.6/rA:31nCOCCCCCCCCCCCONCNCCCCCCSSOOCCCC/rB:s1;s2;s3;d4;s5;d6;s7;d8;s5s9;d10;d3s11;s12;d13;s13;w15;s16;s17;s18;d19;s20;d21;d18s22;s16s23;s21;d25;d25;s25;s17;s29;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H20N2O4S2
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:10.5879
Area:634.136
Solvation:-5.26549
Coulombic:-34.9234
Bond Count [?]
All:34
Single:21
Double:13
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:452.548
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:5.16
LogP (Chemaxon):4.88

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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