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Chemical ID: 6276719
Chemical ID:
6276719
Name [?]:
N-(6-acetamido-3-prop-2-ynyl-benzothiazol-2-ylidene)furan-2-carboxamide
SMILES [?]:
CC(=O)Nc1ccc2c(c1)sc(=NC(=O)c3ccco3)n2CC#C
InChi [?]:
InChI=1/C17H13N3O3S/c1-3-8-20-13-7-6-12(18-11(2)21)10-15(13)24-17(20)19-16(22)14-5-4-9-23-14/h1,4-7,9-10H,8H2,2H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:24,1,23,18,17,6,7,22,19,10,2,5,8,16,9,14,12,4,13,21,3,15,20,11/rA:24nCCONCCCCCCSCNCOCCCCONCCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;d14;s14;d16;s17;d18;s16s19;s8s12;s21;s22;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13N3O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.63261 |
Area: | 549.832 |
Solvation: | -4.11319 |
Coulombic: | -52.5539 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 339.37 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.07 |
LogP (Chemaxon): | 3.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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