(3S)-3-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-3-thiophen-2-ylpropanoic acid

C17H16N2O4S2 — CID 125146937

IUPAC(3S)-3-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)CN1C(=O)CSc2ccccc21)c1cccs1
InChIInChI=1S/C17H16N2O4S2/c20-15(18-11(8-17(22)23)13-6-3-7-24-13)9-19-12-4-1-2-5-14(12)25-10-16(19)21/h1-7,11H,8-10H2,(H,18,20)(H,22,23)/t11-/m0/s1
InChIKeyABDBDQAIGRLZFD-NSHDSACASA-N
MW376.46 g/mol
LogP2.52
Rot. Bonds6

About (3S)-3-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-3-thiophen-2-ylpropanoic acid

(3S)-3-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 125146937) has the molecular formula C17H16N2O4S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is (3S)-3-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-3-thiophen-2-ylpropanoic acid
PubChem CID125146937
Molecular FormulaC17H16N2O4S2
Molecular Weight376.46 g/mol
Exact Mass376.06
IUPAC Name(3S)-3-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)CN1C(=O)CSc2ccccc21)c1cccs1
InChIInChI=1S/C17H16N2O4S2/c20-15(18-11(8-17(22)23)13-6-3-7-24-13)9-19-12-4-1-2-5-14(12)25-10-16(19)21/h1-7,11H,8-10H2,(H,18,20)(H,22,23)/t11-/m0/s1
InChIKeyABDBDQAIGRLZFD-NSHDSACASA-N
XLogP2.52
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-3-thiophen-2-ylpropanoic acid with MolForge

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Related Compounds

2-(3-oxo-1,4-benzothiazin-4-yl)-N-(1-thiophen-2-ylethyl)acetamide
CID 18196027
N-[cyclopropyl(phenyl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18131651
N-[(2S)-1-aminopropan-2-yl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide;hydrochloride
CID 120508487
N-butan-2-yl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanamide
CID 71936370
N-(1-amino-4-methylpentan-2-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 119585948
N-(2,6-dimethylphenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18195903
7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid
CID 119227237
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 30997351
N-(1-aminohexan-2-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide;hydrochloride
CID 119665475
N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18102286
N-(4-hydroxyphenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 51073879
2-(3-oxo-1,4-benzothiazin-4-yl)-N-prop-2-ynylacetamide
CID 18110081

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of (3S)-3-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-3-thiophen-2-ylpropanoic acid (CID 125146937) is (3S)-3-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for (3S)-3-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for (3S)-3-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-3-thiophen-2-ylpropanoic acid is O=C(O)C[C@H](NC(=O)CN1C(=O)CSc2ccccc21)c1cccs1.
What is the InChIKey of (3S)-3-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is ABDBDQAIGRLZFD-NSHDSACASA-N. The full InChI is InChI=1S/C17H16N2O4S2/c20-15(18-11(8-17(22)23)13-6-3-7-24-13)9-19-12-4-1-2-5-14(12)25-10-16(19)21/h1-7,11H,8-10H2,(H,18,20)(H,22,23)/t11-/m0/s1.
What are the key properties of (3S)-3-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-3-thiophen-2-ylpropanoic acid?
(3S)-3-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 376.46 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 125146937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).