1-[2-[(7-chloronaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazol-5-yl]ethanone

C17H15ClN2OS — CID 146096663

IUPAC1-[2-[(7-chloronaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(NCc2cccc3ccc(Cl)cc23)nc1C
InChIInChI=1S/C17H15ClN2OS/c1-10-16(11(2)21)22-17(20-10)19-9-13-5-3-4-12-6-7-14(18)8-15(12)13/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyGZCHBEDUBWVZEY-UHFFFAOYSA-N
MW330.84 g/mol
LogP5.07
Rot. Bonds4

About 1-[2-[(7-chloronaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-[(7-chloronaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 146096663) has the molecular formula C17H15ClN2OS and a molecular weight of 330.84 g/mol. Its IUPAC name is 1-[2-[(7-chloronaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(7-chloronaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID146096663
Molecular FormulaC17H15ClN2OS
Molecular Weight330.84 g/mol
Exact Mass330.06
IUPAC Name1-[2-[(7-chloronaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(NCc2cccc3ccc(Cl)cc23)nc1C
InChIInChI=1S/C17H15ClN2OS/c1-10-16(11(2)21)22-17(20-10)19-9-13-5-3-4-12-6-7-14(18)8-15(12)13/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyGZCHBEDUBWVZEY-UHFFFAOYSA-N
XLogP5.07
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.84
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(7-chloronaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-[(7-chloronaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazol-5-yl]ethanone (CID 146096663) is 1-[2-[(7-chloronaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[(7-chloronaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[(7-chloronaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(NCc2cccc3ccc(Cl)cc23)nc1C.
What is the InChIKey of 1-[2-[(7-chloronaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is GZCHBEDUBWVZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2OS/c1-10-16(11(2)21)22-17(20-10)19-9-13-5-3-4-12-6-7-14(18)8-15(12)13/h3-8H,9H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-[(7-chloronaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-[(7-chloronaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 330.84 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(7-chloronaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 146096663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).