N-[(3-chlorophenyl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide

C16H13ClN2O2S — CID 22514827

IUPACN-[(3-chlorophenyl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(Cn1sc2ccccc2c1=O)NCc1cccc(Cl)c1
InChIInChI=1S/C16H13ClN2O2S/c17-12-5-3-4-11(8-12)9-18-15(20)10-19-16(21)13-6-1-2-7-14(13)22-19/h1-8H,9-10H2,(H,18,20)
InChIKeyYSWMZVFJJNTJIP-UHFFFAOYSA-N
MW332.81 g/mol
LogP3.03
Rot. Bonds4

About N-[(3-chlorophenyl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide

N-[(3-chlorophenyl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 22514827) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID22514827
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC NameN-[(3-chlorophenyl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(Cn1sc2ccccc2c1=O)NCc1cccc(Cl)c1
InChIInChI=1S/C16H13ClN2O2S/c17-12-5-3-4-11(8-12)9-18-15(20)10-19-16(21)13-6-1-2-7-14(13)22-19/h1-8H,9-10H2,(H,18,20)
InChIKeyYSWMZVFJJNTJIP-UHFFFAOYSA-N
XLogP3.03
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxyethyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
CID 45256553
N-[(3-chlorophenyl)methyl]-2-[(4S)-4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 41079981
2-(1-benzothiophen-3-yl)-N-[(3-chlorophenyl)methyl]acetamide
CID 4119329
N-[(3-chlorophenyl)methyl]-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 7266322
N-[(3-chlorophenyl)methyl]-2-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 7242669
N-[(3-chlorophenyl)methyl]propanamide
CID 17071125
N-[(3-chlorophenyl)methyl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 8900692
N-[(3-chlorophenyl)methyl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
CID 53111896
3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-(3-chlorophenyl)carbamate
CID 10570673
3-bromo-N-[(3-chlorophenyl)methyl]propanamide
CID 82109966
N-[(3-chlorophenyl)methyl]-2-(5-ethyltetrazol-1-yl)acetamide
CID 47068654
4-chloro-N-[(3-chlorophenyl)methyl]butanamide
CID 17071148

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide (CID 22514827) is N-[(3-chlorophenyl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide is O=C(Cn1sc2ccccc2c1=O)NCc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is YSWMZVFJJNTJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c17-12-5-3-4-11(8-12)9-18-15(20)10-19-16(21)13-6-1-2-7-14(13)22-19/h1-8H,9-10H2,(H,18,20).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
N-[(3-chlorophenyl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 332.81 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 22514827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).