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Chemical ID: 4855011
Chemical ID:
4855011
Name [?]:
2-(2-bromophenyl)amino-5-[(2,4-dimethoxyphenyl)methylene]thiazol-4-one
SMILES [?]:
COc1ccc(c(c1)OC)C=C2C(=O)N=C(S2)Nc3ccccc3Br
InChi [?]:
InChI=1/C18H15BrN2O3S/c1-23-12-8-7-11(15(10-12)24-2)9-16-17(22)21-18(25-16)20-14-6-4-3-5-13(14)19/h3-10H,1-2H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,10,22,21,23,20,5,4,11,8,6,3,24,19,7,12,13,16,25,18,15,14,2,9,17/rA:25nCOCCCCCCOCCCCONCSNCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;d13;s13;d15;s12s16;s16;s18;s19;d20;s21;d22;d19s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15BrN2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4106 |
Area: | 565.094 |
Solvation: | -3.71674 |
Coulombic: | -44.6655 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 419.293 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.98 |
LogP (Chemaxon): | 4.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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