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Chemical ID: 4240646
Chemical ID:
4240646
Name [?]:
5-amino-4-benzothiazol-2-yl-1-(3-chloro-4-fluoro-phenyl)-2H-pyrrol-3-one
SMILES [?]:
c1ccc2c(c1)nc(s2)C3=C(N(CC3=O)c4ccc(c(c4)Cl)F)N
InChi [?]:
InChI=1/C17H11ClFN3OS/c18-10-7-9(5-6-11(10)19)22-8-13(23)15(16(22)20)17-21-12-3-1-2-4-14(12)24-17/h1-7H,8,20H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,17,18,21,13,16,20,19,5,14,4,10,11,8,22,23,24,7,12,15,9/rA:24nCCCCCCNCSCCNCCOCCCCCCClFN/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;d10;s11;s12;s10s13;d14;s12;s16;d17;s18;d19;d16s20;s20;s19;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11ClFN3OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.73372 |
Area: | 530.992 |
Solvation: | -3.54109 |
Coulombic: | -41.117 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 359.806 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.68 |
LogP (Chemaxon): | 5.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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