N-(6-chloro-1,3-benzothiazol-2-yl)-2-phosphonatoacetamide

C9H6ClN2O4PS-2 — CID 2075016

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-2-phosphonatoacetamide
SMILESO=C(CP(=O)([O-])[O-])Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C9H8ClN2O4PS/c10-5-1-2-6-7(3-5)18-9(11-6)12-8(13)4-17(14,15)16/h1-3H,4H2,(H,11,12,13)(H2,14,15,16)/p-2
InChIKeyUJZBJCSQTYSICH-UHFFFAOYSA-L
MW304.65 g/mol
LogP0.80
Rot. Bonds3

About N-(6-chloro-1,3-benzothiazol-2-yl)-2-phosphonatoacetamide

N-(6-chloro-1,3-benzothiazol-2-yl)-2-phosphonatoacetamide (PubChem CID 2075016) has the molecular formula C9H6ClN2O4PS-2 and a molecular weight of 304.65 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2-phosphonatoacetamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-phosphonatoacetamide
PubChem CID2075016
Molecular FormulaC9H6ClN2O4PS-2
Molecular Weight304.65 g/mol
Exact Mass303.95
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-phosphonatoacetamide
SMILESO=C(CP(=O)([O-])[O-])Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C9H8ClN2O4PS/c10-5-1-2-6-7(3-5)18-9(11-6)12-8(13)4-17(14,15)16/h1-3H,4H2,(H,11,12,13)(H2,14,15,16)/p-2
InChIKeyUJZBJCSQTYSICH-UHFFFAOYSA-L
XLogP0.80
TPSA105.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.65
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid
CID 43529458
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,5-dichlorophenoxy)acetamide
CID 108761849
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-sulfanylphenyl)acetamide
CID 107020051
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 2109067
2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 79790796
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
3,5-diamino-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 61091396
2-tert-butylsulfanyl-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 112794492
N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide
CID 71454867
2-(4-aminopiperidin-1-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 79322232
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 7543712

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-phosphonatoacetamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-phosphonatoacetamide (CID 2075016) is N-(6-chloro-1,3-benzothiazol-2-yl)-2-phosphonatoacetamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-2-phosphonatoacetamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2-phosphonatoacetamide is O=C(CP(=O)([O-])[O-])Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-2-phosphonatoacetamide?
The InChIKey is UJZBJCSQTYSICH-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H8ClN2O4PS/c10-5-1-2-6-7(3-5)18-9(11-6)12-8(13)4-17(14,15)16/h1-3H,4H2,(H,11,12,13)(H2,14,15,16)/p-2.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-2-phosphonatoacetamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-2-phosphonatoacetamide has a molecular weight of 304.65 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2-phosphonatoacetamide is sourced from PubChem (CID 2075016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).