[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid

C9H10N3O4PS — CID 23933114

IUPAC[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid
SMILESCc1ccc2nc(NC(=O)NP(=O)(O)O)sc2c1
InChIInChI=1S/C9H10N3O4PS/c1-5-2-3-6-7(4-5)18-9(10-6)11-8(13)12-17(14,15)16/h2-4H,1H3,(H4,10,11,12,13,14,15,16)
InChIKeyANTKECSJOFNXNW-UHFFFAOYSA-N
MW287.24 g/mol
LogP1.82
Rot. Bonds2

About [(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid

[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid (PubChem CID 23933114) has the molecular formula C9H10N3O4PS and a molecular weight of 287.24 g/mol. Its IUPAC name is [(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid.

Molecular Properties

Compound Name[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid
PubChem CID23933114
Molecular FormulaC9H10N3O4PS
Molecular Weight287.24 g/mol
Exact Mass287.01
IUPAC Name[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid
SMILESCc1ccc2nc(NC(=O)NP(=O)(O)O)sc2c1
InChIInChI=1S/C9H10N3O4PS/c1-5-2-3-6-7(4-5)18-9(10-6)11-8(13)12-17(14,15)16/h2-4H,1H3,(H4,10,11,12,13,14,15,16)
InChIKeyANTKECSJOFNXNW-UHFFFAOYSA-N
XLogP1.82
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(6-bromo-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid
CID 23907634
1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea
CID 47173430
2-fluoro-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 79765196
1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 42733059
1-cyclohexyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 898347
3,5-diacetamido-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 35983210
6-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 31809959
5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 887647
1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea
CID 110676110
1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 29277539
(2S)-3-hydroxy-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
CID 61182256
(2S)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 681042

Frequently Asked Questions

What is the IUPAC name of [(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid?
The IUPAC name of [(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid (CID 23933114) is [(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid.
What is the SMILES notation for [(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid?
The canonical SMILES for [(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid is Cc1ccc2nc(NC(=O)NP(=O)(O)O)sc2c1.
What is the InChIKey of [(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid?
The InChIKey is ANTKECSJOFNXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N3O4PS/c1-5-2-3-6-7(4-5)18-9(10-6)11-8(13)12-17(14,15)16/h2-4H,1H3,(H4,10,11,12,13,14,15,16).
What are the key properties of [(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid?
[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid has a molecular weight of 287.24 g/mol, XLogP of 1.82, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid is sourced from PubChem (CID 23933114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).