N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide

C20H17ClN4O2S — CID 75796963

IUPACN-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
SMILESCC1(C(=O)Nc2ccn(Cc3ccccc3Cl)n2)Sc2ccccc2NC1=O
InChIInChI=1S/C20H17ClN4O2S/c1-20(18(26)22-15-8-4-5-9-16(15)28-20)19(27)23-17-10-11-25(24-17)12-13-6-2-3-7-14(13)21/h2-11H,12H2,1H3,(H,22,26)(H,23,24,27)
InChIKeyPXOKHRNOSVKMEE-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.03
Rot. Bonds4

About N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide

N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide (PubChem CID 75796963) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
PubChem CID75796963
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC NameN-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
SMILESCC1(C(=O)Nc2ccn(Cc3ccccc3Cl)n2)Sc2ccccc2NC1=O
InChIInChI=1S/C20H17ClN4O2S/c1-20(18(26)22-15-8-4-5-9-16(15)28-20)19(27)23-17-10-11-25(24-17)12-13-6-2-3-7-14(13)21/h2-11H,12H2,1H3,(H,22,26)(H,23,24,27)
InChIKeyPXOKHRNOSVKMEE-UHFFFAOYSA-N
XLogP4.03
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75767777
2-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 75767759
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795882
2-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795878
2-methyl-3-oxo-N-(2-pyrazol-1-ylethyl)-4H-1,4-benzothiazine-2-carboxamide
CID 56686325
2-methyl-3-oxo-N-(1,3,5-trimethylpyrazol-4-yl)-4H-1,4-benzothiazine-2-carboxamide
CID 56686314
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19285284
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19395134
N-(2-bromophenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75769200
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-phenylbenzamide
CID 19285520
2-bromo-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19285329
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19285346

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide (CID 75796963) is N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide is CC1(C(=O)Nc2ccn(Cc3ccccc3Cl)n2)Sc2ccccc2NC1=O.
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide?
The InChIKey is PXOKHRNOSVKMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c1-20(18(26)22-15-8-4-5-9-16(15)28-20)19(27)23-17-10-11-25(24-17)12-13-6-2-3-7-14(13)21/h2-11H,12H2,1H3,(H,22,26)(H,23,24,27).
What are the key properties of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide?
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide has a molecular weight of 412.90 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide is sourced from PubChem (CID 75796963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).