4-[(3-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one

C20H19ClN2O2S — CID 15991959

IUPAC4-[(3-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one
SMILESO=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)CS2)N1CCCC1
InChIInChI=1S/C20H19ClN2O2S/c21-16-5-3-4-14(10-16)12-23-17-11-15(20(25)22-8-1-2-9-22)6-7-18(17)26-13-19(23)24/h3-7,10-11H,1-2,8-9,12-13H2
InChIKeyQDWPWCZVIIAGMZ-UHFFFAOYSA-N
MW386.90 g/mol
LogP4.21
Rot. Bonds3

About 4-[(3-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one

4-[(3-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one (PubChem CID 15991959) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one
PubChem CID15991959
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC Name4-[(3-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one
SMILESO=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)CS2)N1CCCC1
InChIInChI=1S/C20H19ClN2O2S/c21-16-5-3-4-14(10-16)12-23-17-11-15(20(25)22-8-1-2-9-22)6-7-18(17)26-13-19(23)24/h3-7,10-11H,1-2,8-9,12-13H2
InChIKeyQDWPWCZVIIAGMZ-UHFFFAOYSA-N
XLogP4.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-chlorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
CID 4165949
N-benzyl-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777140
4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 4073504
N-[2-(4-chlorophenyl)ethyl]-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777208
4-[(3-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4165945
4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 3339809
N-(2,3-dimethylphenyl)-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777360
N-(3,5-dimethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777225
methyl 4-[(3-chloro-2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 165340774
N-(4-methylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777142
4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777153
N-(3-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777390

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one (CID 15991959) is 4-[(3-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one is O=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)CS2)N1CCCC1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one?
The InChIKey is QDWPWCZVIIAGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c21-16-5-3-4-14(10-16)12-23-17-11-15(20(25)22-8-1-2-9-22)6-7-18(17)26-13-19(23)24/h3-7,10-11H,1-2,8-9,12-13H2.
What are the key properties of 4-[(3-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one?
4-[(3-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one has a molecular weight of 386.90 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 15991959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).