2-(6-chloro-2-oxo-1H-pyrido[2,3-b][1,4]thiazin-3-yl)acetic acid

C9H7ClN2O3S — CID 13397039

IUPAC2-(6-chloro-2-oxo-1H-pyrido[2,3-b][1,4]thiazin-3-yl)acetic acid
SMILESO=C(O)CC1Sc2nc(Cl)ccc2NC1=O
InChIInChI=1S/C9H7ClN2O3S/c10-6-2-1-4-9(12-6)16-5(3-7(13)14)8(15)11-4/h1-2,5H,3H2,(H,11,15)(H,13,14)
InChIKeyJSZIHUPDZLVIDA-UHFFFAOYSA-N
MW258.69 g/mol
LogP1.62
Rot. Bonds2

About 2-(6-chloro-2-oxo-1H-pyrido[2,3-b][1,4]thiazin-3-yl)acetic acid

2-(6-chloro-2-oxo-1H-pyrido[2,3-b][1,4]thiazin-3-yl)acetic acid (PubChem CID 13397039) has the molecular formula C9H7ClN2O3S and a molecular weight of 258.69 g/mol. Its IUPAC name is 2-(6-chloro-2-oxo-1H-pyrido[2,3-b][1,4]thiazin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(6-chloro-2-oxo-1H-pyrido[2,3-b][1,4]thiazin-3-yl)acetic acid
PubChem CID13397039
Molecular FormulaC9H7ClN2O3S
Molecular Weight258.69 g/mol
Exact Mass257.99
IUPAC Name2-(6-chloro-2-oxo-1H-pyrido[2,3-b][1,4]thiazin-3-yl)acetic acid
SMILESO=C(O)CC1Sc2nc(Cl)ccc2NC1=O
InChIInChI=1S/C9H7ClN2O3S/c10-6-2-1-4-9(12-6)16-5(3-7(13)14)8(15)11-4/h1-2,5H,3H2,(H,11,15)(H,13,14)
InChIKeyJSZIHUPDZLVIDA-UHFFFAOYSA-N
XLogP1.62
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.69
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 51385264
2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid
CID 7131971
2-[(6S)-2-[(4-chlorophenyl)methylideneamino]-5-oxo-4H-1,3,4-thiadiazin-6-yl]acetic acid
CID 670949
3-(7-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid
CID 84641670
2-[(5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829640
2-[2-[[4-(6-chloropyridazin-3-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620883
2-[2-[(3-chloroisoquinolin-7-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621859
ethyl 2-(2-oxo-1H-pyrido[2,3-b][1,4]thiazin-3-yl)acetate
CID 91926046
2-[(2Z,5R)-2-[(Z)-(2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136678535
2-[2-[[4-(4-chlorophenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620010
2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135813235
2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 119177844

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-oxo-1H-pyrido[2,3-b][1,4]thiazin-3-yl)acetic acid?
The IUPAC name of 2-(6-chloro-2-oxo-1H-pyrido[2,3-b][1,4]thiazin-3-yl)acetic acid (CID 13397039) is 2-(6-chloro-2-oxo-1H-pyrido[2,3-b][1,4]thiazin-3-yl)acetic acid.
What is the SMILES notation for 2-(6-chloro-2-oxo-1H-pyrido[2,3-b][1,4]thiazin-3-yl)acetic acid?
The canonical SMILES for 2-(6-chloro-2-oxo-1H-pyrido[2,3-b][1,4]thiazin-3-yl)acetic acid is O=C(O)CC1Sc2nc(Cl)ccc2NC1=O.
What is the InChIKey of 2-(6-chloro-2-oxo-1H-pyrido[2,3-b][1,4]thiazin-3-yl)acetic acid?
The InChIKey is JSZIHUPDZLVIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O3S/c10-6-2-1-4-9(12-6)16-5(3-7(13)14)8(15)11-4/h1-2,5H,3H2,(H,11,15)(H,13,14).
What are the key properties of 2-(6-chloro-2-oxo-1H-pyrido[2,3-b][1,4]thiazin-3-yl)acetic acid?
2-(6-chloro-2-oxo-1H-pyrido[2,3-b][1,4]thiazin-3-yl)acetic acid has a molecular weight of 258.69 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-oxo-1H-pyrido[2,3-b][1,4]thiazin-3-yl)acetic acid is sourced from PubChem (CID 13397039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).