2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazole-6-carboxylic acid

C9H5N2O4PS — CID 141044486

IUPAC2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazole-6-carboxylic acid
SMILESNc1nc2c(OC#P=O)cc(C(=O)O)cc2s1
InChIInChI=1S/C9H5N2O4PS/c10-9-11-7-5(15-3-16-14)1-4(8(12)13)2-6(7)17-9/h1-2H,(H2,10,11)(H,12,13)
InChIKeyVDCWKUDSYZBFNC-UHFFFAOYSA-N
MW268.19 g/mol
LogP2.16
Rot. Bonds2

About 2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazole-6-carboxylic acid

2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 141044486) has the molecular formula C9H5N2O4PS and a molecular weight of 268.19 g/mol. Its IUPAC name is 2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazole-6-carboxylic acid
PubChem CID141044486
Molecular FormulaC9H5N2O4PS
Molecular Weight268.19 g/mol
Exact Mass267.97
IUPAC Name2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazole-6-carboxylic acid
SMILESNc1nc2c(OC#P=O)cc(C(=O)O)cc2s1
InChIInChI=1S/C9H5N2O4PS/c10-9-11-7-5(15-3-16-14)1-4(8(12)13)2-6(7)17-9/h1-2H,(H2,10,11)(H,12,13)
InChIKeyVDCWKUDSYZBFNC-UHFFFAOYSA-N
XLogP2.16
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-ethyl-1,3-benzothiazole-6-carboxylic acid
CID 87417576
7-ethyl-6-methyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-2-amine
CID 141044475
methyl 2-amino-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate
CID 134411249
[2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-7-phenyl-1,3-benzothiazol-6-yl] thiocyanate
CID 141044471
2-amino-6-hydroxy-1,3-benzothiazole-4-carboxylic acid
CID 84677518
[2-amino-7-methoxy-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate
CID 141021820
[2-amino-7-ethyl-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazol-6-yl] thiocyanate
CID 141022063
methyl 2-amino-4-hydroxy-1,3-benzothiazole-6-carboxylate
CID 131616510
N-(2-amino-4-methoxy-1,3-benzothiazol-6-yl)-2-cyanoacetamide
CID 168522593
(2-amino-4-methyl-1,3-benzothiazol-6-yl)-pyrrolidin-1-ylmethanone
CID 28689590
methane;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate;methyl 2-bromo-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 165009883
N-(2-amino-4-methoxy-1,3-benzothiazol-6-yl)-4-phenylbenzamide
CID 91680458

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazole-6-carboxylic acid (CID 141044486) is 2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazole-6-carboxylic acid is Nc1nc2c(OC#P=O)cc(C(=O)O)cc2s1.
What is the InChIKey of 2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is VDCWKUDSYZBFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N2O4PS/c10-9-11-7-5(15-3-16-14)1-4(8(12)13)2-6(7)17-9/h1-2H,(H2,10,11)(H,12,13).
What are the key properties of 2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazole-6-carboxylic acid?
2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 268.19 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(oxo-λ5-phosphanylidyne)methoxy]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 141044486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).