Chemical ID: 6276545

COc1cc2ccccc2cc1C(=O)N=c3n(c4ccc(cc4s3)S(=O)(=O)C)CC#C
Chemical ID:
6276545
Name [?]:
3-methoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-benzothiazol-2-ylidene)-naphthalene-2-carboxamide
SMILES [?]:
COc1cc2ccccc2cc1C(=O)N=c3n(c4ccc(cc4s3)S(=O)(=O)C)CC#C
InChi [?]:
InChI=1/C23H18N2O4S2/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/h1,5-10,12-14H,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;t30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H18N2O4S2
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:9.7454
Area:631.962
Solvation:-6.05365
Coulombic:-34.4752
Bond Count [?]
All:34
Single:21
Double:12
Rotors:5
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:450.532
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.82
LogP (Chemaxon):4.42

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Experimental Annotations

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Descriptor Annotations

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