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Chemical ID: 6275950
Chemical ID:
6275950
Name [?]:
N-(6-chloro-3-prop-2-ynyl-benzothiazol-2-ylidene)-2-oxo-chromene-3-carboxamide
SMILES [?]:
C#CCn1c2ccc(cc2sc1=NC(=O)c3cc4ccccc4oc3=O)Cl
InChi [?]:
InChI=1/C20H11ClN2O3S/c1-2-9-23-15-8-7-13(21)11-17(15)27-20(23)22-18(24)14-10-12-5-3-4-6-16(12)26-19(14)25/h1,3-8,10-11H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,20,21,19,22,7,6,3,17,9,18,8,16,5,23,10,14,25,12,27,13,4,15,26,24,11/rA:27nCCCNCCCCCCSCNCOCCCCCCCCOCOCl/rB:t1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;w12;s13;d14;s14;d16;s17;s18;d19;s20;d21;d18s22;s23;s16s24;d25;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H11ClN2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1487 |
Area: | 566.351 |
Solvation: | -4.01006 |
Coulombic: | -44.1073 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 394.832 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.41 |
LogP (Chemaxon): | 5.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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