1-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid

C14H14N2O4S — CID 115449165

IUPAC1-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C1CSc2ccc(C(=O)NCC3(C(=O)O)CC3)cc2N1
InChIInChI=1S/C14H14N2O4S/c17-11-6-21-10-2-1-8(5-9(10)16-11)12(18)15-7-14(3-4-14)13(19)20/h1-2,5H,3-4,6-7H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyWHMKKZNQYKITEY-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.33
Rot. Bonds4

About 1-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid

1-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115449165) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 1-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115449165
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name1-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C1CSc2ccc(C(=O)NCC3(C(=O)O)CC3)cc2N1
InChIInChI=1S/C14H14N2O4S/c17-11-6-21-10-2-1-8(5-9(10)16-11)12(18)15-7-14(3-4-14)13(19)20/h1-2,5H,3-4,6-7H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyWHMKKZNQYKITEY-UHFFFAOYSA-N
XLogP1.33
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-hydroxycyclobutyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 115643288
N-(2-methoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3237736
N-[2-(ethylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 119504574
3-oxo-N-phenyl-4H-1,4-benzothiazine-6-carboxamide
CID 24643274
3-oxo-N-(3-phenylpropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 17394149
N-(3-amino-2-hydroxy-3-oxopropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 107260991
N-(cyclohexylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2712276
2-methoxy-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid
CID 106107780
N-[2-(4-fluorophenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2712714
N-[4-(ethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 55753946
3-oxo-N-(1H-pyrazol-5-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 47285751
N-[2-(dimethylamino)-2-phenylethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51153640

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid (CID 115449165) is 1-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid is O=C1CSc2ccc(C(=O)NCC3(C(=O)O)CC3)cc2N1.
What is the InChIKey of 1-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is WHMKKZNQYKITEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c17-11-6-21-10-2-1-8(5-9(10)16-11)12(18)15-7-14(3-4-14)13(19)20/h1-2,5H,3-4,6-7H2,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 1-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid?
1-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 306.34 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115449165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).