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Chemical ID: 6275421
Chemical ID:
6275421
Name [?]:
N-(6-methyl-3-prop-2-ynyl-benzothiazol-2-ylidene)-4-oxo-chromene-2-carboxamide
SMILES [?]:
Cc1ccc2c(c1)sc(=NC(=O)c3cc(=O)c4ccccc4o3)n2CC#C
InChi [?]:
InChI=1/C21H14N2O3S/c1-3-10-23-15-9-8-13(2)11-19(15)27-21(23)22-20(25)18-12-16(24)14-6-4-5-7-17(14)26-18/h1,4-9,11-12H,10H2,2H3
InChi Info:
AuxInfo=1/0/N:27,1,26,19,20,18,21,3,4,25,7,14,2,17,5,15,22,13,6,11,9,10,24,16,12,23,8/rA:27nCCCCCCCSCNCOCCCOCCCCCCONCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;w9;s10;d11;s11;d13;s14;d15;s15;s17;d18;s19;d20;d17s21;s13s22;s5s9;s24;s25;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14N2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3476 |
Area: | 580.076 |
Solvation: | -3.15427 |
Coulombic: | -44.0779 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 374.414 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.22 |
LogP (Chemaxon): | 5.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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