6-[(5-methyl-1H-imidazol-4-yl)methylamino]-4H-1,4-benzothiazin-3-one

C13H14N4OS — CID 62747639

IUPAC6-[(5-methyl-1H-imidazol-4-yl)methylamino]-4H-1,4-benzothiazin-3-one
SMILESCc1[nH]cnc1CNc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C13H14N4OS/c1-8-11(16-7-15-8)5-14-9-2-3-12-10(4-9)17-13(18)6-19-12/h2-4,7,14H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyXVFSEHHULFQPRR-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.37
Rot. Bonds3

About 6-[(5-methyl-1H-imidazol-4-yl)methylamino]-4H-1,4-benzothiazin-3-one

6-[(5-methyl-1H-imidazol-4-yl)methylamino]-4H-1,4-benzothiazin-3-one (PubChem CID 62747639) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 6-[(5-methyl-1H-imidazol-4-yl)methylamino]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[(5-methyl-1H-imidazol-4-yl)methylamino]-4H-1,4-benzothiazin-3-one
PubChem CID62747639
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name6-[(5-methyl-1H-imidazol-4-yl)methylamino]-4H-1,4-benzothiazin-3-one
SMILESCc1[nH]cnc1CNc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C13H14N4OS/c1-8-11(16-7-15-8)5-14-9-2-3-12-10(4-9)17-13(18)6-19-12/h2-4,7,14H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyXVFSEHHULFQPRR-UHFFFAOYSA-N
XLogP2.37
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-methyl-1H-imidazol-4-yl)methylamino]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[(5-methyl-1H-imidazol-4-yl)methylamino]-4H-1,4-benzothiazin-3-one (CID 62747639) is 6-[(5-methyl-1H-imidazol-4-yl)methylamino]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[(5-methyl-1H-imidazol-4-yl)methylamino]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[(5-methyl-1H-imidazol-4-yl)methylamino]-4H-1,4-benzothiazin-3-one is Cc1[nH]cnc1CNc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-[(5-methyl-1H-imidazol-4-yl)methylamino]-4H-1,4-benzothiazin-3-one?
The InChIKey is XVFSEHHULFQPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-8-11(16-7-15-8)5-14-9-2-3-12-10(4-9)17-13(18)6-19-12/h2-4,7,14H,5-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 6-[(5-methyl-1H-imidazol-4-yl)methylamino]-4H-1,4-benzothiazin-3-one?
6-[(5-methyl-1H-imidazol-4-yl)methylamino]-4H-1,4-benzothiazin-3-one has a molecular weight of 274.35 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methyl-1H-imidazol-4-yl)methylamino]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 62747639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).