Chemical ID: 6275644

COc1cccc(c1)C(=O)N=c2n(c3ccc(cc3s2)C(=O)OC)CC#C
Chemical ID:
6275644
Name [?]:
methyl 2-(3-methoxybenzoyl)imino-3-prop-2-ynyl-benzothiazole-6-carboxylate
SMILES [?]:
COc1cccc(c1)C(=O)N=c2n(c3ccc(cc3s2)C(=O)OC)CC#C
InChi [?]:
InChI=1/C20H16N2O4S/c1-4-10-22-16-9-8-14(19(24)26-3)12-17(16)27-20(22)21-18(23)13-6-5-7-15(11-13)25-2/h1,5-9,11-12H,10H2,2-3H3
InChi Info:
AuxInfo=1/0/N:27,1,24,26,5,6,4,16,15,25,8,18,7,17,3,14,19,9,21,12,11,13,10,22,2,23,20/rA:27nCOCCCCCCCONCNCCCCCCSCOOCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;w11;s12;s13;s14;d15;s16;d17;d14s18;s12s19;s17;d21;s21;s23;s13;s25;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H16N2O4S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.0677
Area:583.105
Solvation:-4.50995
Coulombic:-52.656
Bond Count [?]
All:29
Single:19
Double:9
Rotors:6
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:380.418
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.97
LogP (Chemaxon):4.19

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