2-[1-(4-chlorophenyl)ethyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one

C16H17ClN2OS — CID 62985289

IUPAC2-[1-(4-chlorophenyl)ethyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCC(c1ccc(Cl)cc1)N(C)c1nc2c(s1)C(=O)CCC2
InChIInChI=1S/C16H17ClN2OS/c1-10(11-6-8-12(17)9-7-11)19(2)16-18-13-4-3-5-14(20)15(13)21-16/h6-10H,3-5H2,1-2H3
InChIKeyOGYFDFKLDPBZBU-UHFFFAOYSA-N
MW320.85 g/mol
LogP4.51
Rot. Bonds3

About 2-[1-(4-chlorophenyl)ethyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one

2-[1-(4-chlorophenyl)ethyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 62985289) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)ethyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)ethyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID62985289
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name2-[1-(4-chlorophenyl)ethyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCC(c1ccc(Cl)cc1)N(C)c1nc2c(s1)C(=O)CCC2
InChIInChI=1S/C16H17ClN2OS/c1-10(11-6-8-12(17)9-7-11)19(2)16-18-13-4-3-5-14(20)15(13)21-16/h6-10H,3-5H2,1-2H3
InChIKeyOGYFDFKLDPBZBU-UHFFFAOYSA-N
XLogP4.51
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)ethyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-[1-(4-chlorophenyl)ethyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 62985289) is 2-[1-(4-chlorophenyl)ethyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-[1-(4-chlorophenyl)ethyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-[1-(4-chlorophenyl)ethyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one is CC(c1ccc(Cl)cc1)N(C)c1nc2c(s1)C(=O)CCC2.
What is the InChIKey of 2-[1-(4-chlorophenyl)ethyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is OGYFDFKLDPBZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-10(11-6-8-12(17)9-7-11)19(2)16-18-13-4-3-5-14(20)15(13)21-16/h6-10H,3-5H2,1-2H3.
What are the key properties of 2-[1-(4-chlorophenyl)ethyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-[1-(4-chlorophenyl)ethyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 320.85 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)ethyl-methylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 62985289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).