N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C17H16N2O2S — CID 5142732

IUPACN-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)CS3)cc1
InChIInChI=1S/C17H16N2O2S/c1-11-2-4-12(5-3-11)9-18-17(21)13-6-7-15-14(8-13)19-16(20)10-22-15/h2-8H,9-10H2,1H3,(H,18,21)(H,19,20)
InChIKeyZNGKNMQBRVYPFQ-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.97
Rot. Bonds3

About N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 5142732) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID5142732
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC NameN-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)CS3)cc1
InChIInChI=1S/C17H16N2O2S/c1-11-2-4-12(5-3-11)9-18-17(21)13-6-7-15-14(8-13)19-16(20)10-22-15/h2-8H,9-10H2,1H3,(H,18,21)(H,19,20)
InChIKeyZNGKNMQBRVYPFQ-UHFFFAOYSA-N
XLogP2.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 5142732) is N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is Cc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)CS3)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is ZNGKNMQBRVYPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-11-2-4-12(5-3-11)9-18-17(21)13-6-7-15-14(8-13)19-16(20)10-22-15/h2-8H,9-10H2,1H3,(H,18,21)(H,19,20).
What are the key properties of N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 312.39 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 5142732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).