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Chemical ID: 6275797
Chemical ID:
6275797
Name [?]:
3,4-dimethoxy-N-(3-prop-2-ynylbenzothiazol-2-ylidene)-benzamide
SMILES [?]:
COc1ccc(cc1OC)C(=O)N=c2n(c3ccccc3s2)CC#C
InChi [?]:
InChI=1/C19H16N2O3S/c1-4-11-21-14-7-5-6-8-17(14)25-19(21)20-18(22)13-9-10-15(23-2)16(12-13)24-3/h1,5-10,12H,11H2,2-3H3
InChi Info:
AuxInfo=1/0/N:25,1,10,24,18,19,17,20,5,4,23,7,6,16,3,8,21,11,14,13,15,12,2,9,22/rA:25nCOCCCCCCOCCONCNCCCCCCSCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;w13;s14;s15;s16;d17;s18;d19;d16s20;s14s21;s15;s23;t24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.92138 |
Area: | 539.577 |
Solvation: | -5.56804 |
Coulombic: | -40.1455 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 352.408 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.68 |
LogP (Chemaxon): | 4.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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