1-(3-fluoro-4-methoxyphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone

C16H17FN2O2S — CID 110825865

IUPAC1-(3-fluoro-4-methoxyphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
SMILESCOc1ccc(C(=O)CNc2nc3c(s2)CCCC3)cc1F
InChIInChI=1S/C16H17FN2O2S/c1-21-14-7-6-10(8-11(14)17)13(20)9-18-16-19-12-4-2-3-5-15(12)22-16/h6-8H,2-5,9H2,1H3,(H,18,19)
InChIKeySJZHBOFHUPYXQT-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.46
Rot. Bonds5

About 1-(3-fluoro-4-methoxyphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone

1-(3-fluoro-4-methoxyphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone (PubChem CID 110825865) has the molecular formula C16H17FN2O2S and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
PubChem CID110825865
Molecular FormulaC16H17FN2O2S
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
SMILESCOc1ccc(C(=O)CNc2nc3c(s2)CCCC3)cc1F
InChIInChI=1S/C16H17FN2O2S/c1-21-14-7-6-10(8-11(14)17)13(20)9-18-16-19-12-4-2-3-5-15(12)22-16/h6-8H,2-5,9H2,1H3,(H,18,19)
InChIKeySJZHBOFHUPYXQT-UHFFFAOYSA-N
XLogP3.46
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxyphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
CID 110825733
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
CID 110829196
2-(4-bromoanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 110823677
2-(2,6-dichloroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 110823709
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 115789396
1-(3-morpholin-4-ylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
CID 110829610
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide
CID 24611831
3,5-difluoro-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid
CID 63185449
2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5107128
1-(3-fluoro-4-methoxyphenyl)-2-(3-iodoanilino)ethanone
CID 110823700
3,4-diethoxy-N-[2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl]benzamide
CID 18230016
1-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)ethanone
CID 116589430

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone (CID 110825865) is 1-(3-fluoro-4-methoxyphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone is COc1ccc(C(=O)CNc2nc3c(s2)CCCC3)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone?
The InChIKey is SJZHBOFHUPYXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2S/c1-21-14-7-6-10(8-11(14)17)13(20)9-18-16-19-12-4-2-3-5-15(12)22-16/h6-8H,2-5,9H2,1H3,(H,18,19).
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone?
1-(3-fluoro-4-methoxyphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone has a molecular weight of 320.39 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone is sourced from PubChem (CID 110825865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).