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Chemical ID: 6275644
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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