Chemical ID: 6275855

COc1ccccc1C(=O)N=c2n(c3ccccc3s2)CC#C
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

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Descriptor Annotations

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