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Chemical ID: 6275855
Chemical ID:
6275855
Name [?]:
2-methoxy-N-(3-prop-2-ynylbenzothiazol-2-ylidene)-benzamide
SMILES [?]:
COc1ccccc1C(=O)N=c2n(c3ccccc3s2)CC#C
InChi [?]:
InChI=1/C18H14N2O2S/c1-3-12-20-14-9-5-7-11-16(14)23-18(20)19-17(21)13-8-4-6-10-15(13)22-2/h1,4-11H,12H2,2H3
InChi Info:
AuxInfo=1/0/N:23,1,22,6,16,5,17,7,15,4,18,21,8,14,3,19,9,12,11,13,10,2,20/rA:23nCOCCCCCCCONCNCCCCCCSCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;w11;s12;s13;s14;d15;s16;d17;d14s18;s12s19;s13;s21;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N2O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.21798 |
Area: | 490.92 |
Solvation: | -4.05502 |
Coulombic: | -33.5297 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 322.382 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.03 |
LogP (Chemaxon): | 4.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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