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Chemical ID: 6465164
Chemical ID:
6465164
Name [?]:
5-[(5-bromo-1H-indol-3-yl)methylene]-3-(3-methoxypropyl)thiazolidine-2,4-dione
SMILES [?]:
COCCCN1C(=O)C(=Cc2c[nH]c3c2cc(cc3)Br)SC1=O
InChi [?]:
InChI=1/C16H15BrN2O3S/c1-22-6-2-5-19-15(20)14(23-16(19)21)7-10-9-18-13-4-3-11(17)8-12(10)13/h3-4,7-9,18H,2,5-6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,18,19,5,3,10,16,12,11,17,15,14,9,7,22,20,13,6,8,23,2,21/rA:23nCOCCCNCOCCCCNCCCCCCBrSCO/rB:s1;s2;s3;s4;s5;s6;d7;s7;w9;s10;d11;s12;s13;s11s14;d15;s16;d17;d14s18;s17;s9;s6s21;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15BrN2O3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.57533 |
Area: | 544.936 |
Solvation: | -4.04808 |
Coulombic: | -46.2707 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 395.272 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.61 |
LogP (Chemaxon): | 3.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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