[4-amino-2-[3-(methylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone

C17H15FN4OS — CID 54584282

IUPAC[4-amino-2-[3-(methylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESCNc1cccc(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)c1
InChIInChI=1S/C17H15FN4OS/c1-20-12-6-3-7-13(9-12)21-17-22-16(19)15(24-17)14(23)10-4-2-5-11(18)8-10/h2-9,20H,19H2,1H3,(H,21,22)
InChIKeyJVLUKLANRWXEHV-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.88
Rot. Bonds5

About [4-amino-2-[3-(methylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone

[4-amino-2-[3-(methylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (PubChem CID 54584282) has the molecular formula C17H15FN4OS and a molecular weight of 342.40 g/mol. Its IUPAC name is [4-amino-2-[3-(methylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[3-(methylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
PubChem CID54584282
Molecular FormulaC17H15FN4OS
Molecular Weight342.40 g/mol
Exact Mass342.10
IUPAC Name[4-amino-2-[3-(methylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESCNc1cccc(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)c1
InChIInChI=1S/C17H15FN4OS/c1-20-12-6-3-7-13(9-12)21-17-22-16(19)15(24-17)14(23)10-4-2-5-11(18)8-10/h2-9,20H,19H2,1H3,(H,21,22)
InChIKeyJVLUKLANRWXEHV-UHFFFAOYSA-N
XLogP3.88
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[3-(methylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-amino-2-[3-(methylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (CID 54584282) is [4-amino-2-[3-(methylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[3-(methylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[3-(methylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is CNc1cccc(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)c1.
What is the InChIKey of [4-amino-2-[3-(methylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The InChIKey is JVLUKLANRWXEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4OS/c1-20-12-6-3-7-13(9-12)21-17-22-16(19)15(24-17)14(23)10-4-2-5-11(18)8-10/h2-9,20H,19H2,1H3,(H,21,22).
What are the key properties of [4-amino-2-[3-(methylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
[4-amino-2-[3-(methylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone has a molecular weight of 342.40 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[3-(methylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 54584282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).