2-[(4-fluorophenyl)methylsulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C16H17FN2OS2 — CID 2449899

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CSCc1ccc(F)cc1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C16H17FN2OS2/c17-12-7-5-11(6-8-12)9-21-10-15(20)19-16-18-13-3-1-2-4-14(13)22-16/h5-8H,1-4,9-10H2,(H,18,19,20)
InChIKeyBOEATSOZMRMDAA-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.03
Rot. Bonds5

About 2-[(4-fluorophenyl)methylsulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[(4-fluorophenyl)methylsulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 2449899) has the molecular formula C16H17FN2OS2 and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID2449899
Molecular FormulaC16H17FN2OS2
Molecular Weight336.46 g/mol
Exact Mass336.08
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CSCc1ccc(F)cc1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C16H17FN2OS2/c17-12-7-5-11(6-8-12)9-21-10-15(20)19-16-18-13-3-1-2-4-14(13)22-16/h5-8H,1-4,9-10H2,(H,18,19,20)
InChIKeyBOEATSOZMRMDAA-UHFFFAOYSA-N
XLogP4.03
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide
CID 57351276
2-(benzylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 1094096
2-(4-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2190013
2-[(5-benzyl-4-hydroxy-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2300983
2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 3934970
N-(6-methyl-4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)-3-(phenylthio)propanamide
CID 5004676
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 733834
3-(4-methylphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 2526222
3-benzylsulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 2972574
3-(phenylsulfanyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 2974501
3-(benzenesulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 5310254
N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 16016045

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 2449899) is 2-[(4-fluorophenyl)methylsulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is O=C(CSCc1ccc(F)cc1)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is BOEATSOZMRMDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2OS2/c17-12-7-5-11(6-8-12)9-21-10-15(20)19-16-18-13-3-1-2-4-14(13)22-16/h5-8H,1-4,9-10H2,(H,18,19,20).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-[(4-fluorophenyl)methylsulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 336.46 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 2449899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).