Chemical ID: 6276515

COc1ccccc1C(=O)N=c2n(c3ccc(cc3s2)S(=O)(=O)C)CC#C
Chemical ID:
6276515
Name [?]:
2-methoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-benzothiazol-2-ylidene)-benzamide
SMILES [?]:
COc1ccccc1C(=O)N=c2n(c3ccc(cc3s2)S(=O)(=O)C)CC#C
InChi [?]:
InChI=1/C19H16N2O4S2/c1-4-11-21-15-10-9-13(27(3,23)24)12-17(15)26-19(21)20-18(22)14-7-5-6-8-16(14)25-2/h1,5-10,12H,11H2,2-3H3
InChi Info:
AuxInfo=1/0/N:27,1,24,26,6,5,7,4,16,15,25,18,17,8,14,3,19,9,12,11,13,10,22,23,2,20,21/E:(23,24)/CRV:27.6/rA:27nCOCCCCCCCONCNCCCCCCSSOOCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;w11;s12;s13;s14;d15;s16;d17;d14s18;s12s19;s17;d21;d21;s21;s13;s25;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H16N2O4S2
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:8.41628
Area:573.286
Solvation:-5.91587
Coulombic:-33.9759
Bond Count [?]
All:29
Single:18
Double:10
Rotors:5
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:400.473
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.55
LogP (Chemaxon):3.41

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Descriptor Annotations

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