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Chemical ID: 4866200
Chemical ID:
4866200
Name [?]:
2-(3-bromophenyl)amino-5-(3-pyridylmethylene)thiazol-4-one
SMILES [?]:
c1cc(cc(c1)Br)NC2=NC(=O)C(=Cc3cccnc3)S2
InChi [?]:
InChI=1/C15H10BrN3OS/c16-11-4-1-5-12(8-11)18-15-19-14(20)13(21-15)7-10-3-2-6-17-9-10/h1-9H,(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,17,16,6,2,18,14,4,20,15,5,3,13,11,9,7,19,8,10,12,21/rA:21nCCCCCCBrNCNCOCCCCCCNCS/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H10BrN3OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.85846 |
Area: | 492.853 |
Solvation: | -2.46287 |
Coulombic: | -33.7011 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 360.23 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.9 |
LogP (Chemaxon): | 3.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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