methyl 2-(2-dichlorophosphanylimino-1,3-benzothiazol-3-yl)acetate

C10H9Cl2N2O2PS — CID 23413352

IUPACmethyl 2-(2-dichlorophosphanylimino-1,3-benzothiazol-3-yl)acetate
SMILESCOC(=O)Cn1c(=NP(Cl)Cl)sc2ccccc21
InChIInChI=1S/C10H9Cl2N2O2PS/c1-16-9(15)6-14-7-4-2-3-5-8(7)18-10(14)13-17(11)12/h2-5H,6H2,1H3
InChIKeyCRSAGBRQCMSOSU-UHFFFAOYSA-N
MW323.14 g/mol
LogP3.48
Rot. Bonds3

About methyl 2-(2-dichlorophosphanylimino-1,3-benzothiazol-3-yl)acetate

methyl 2-(2-dichlorophosphanylimino-1,3-benzothiazol-3-yl)acetate (PubChem CID 23413352) has the molecular formula C10H9Cl2N2O2PS and a molecular weight of 323.14 g/mol. Its IUPAC name is methyl 2-(2-dichlorophosphanylimino-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-dichlorophosphanylimino-1,3-benzothiazol-3-yl)acetate
PubChem CID23413352
Molecular FormulaC10H9Cl2N2O2PS
Molecular Weight323.14 g/mol
Exact Mass321.95
IUPAC Namemethyl 2-(2-dichlorophosphanylimino-1,3-benzothiazol-3-yl)acetate
SMILESCOC(=O)Cn1c(=NP(Cl)Cl)sc2ccccc21
InChIInChI=1S/C10H9Cl2N2O2PS/c1-16-9(15)6-14-7-4-2-3-5-8(7)18-10(14)13-17(11)12/h2-5H,6H2,1H3
InChIKeyCRSAGBRQCMSOSU-UHFFFAOYSA-N
XLogP3.48
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940936
methyl 2-[2-(3-methylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 43939806
methyl 2-[2-(2-benzylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 42523483
methyl 2-[2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43940937
methyl 2-[2-(2-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43939814
methyl 2-[2-[2-(4-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939797
methyl 2-[2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 43939824
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41005255
methyl 2-[2-[2-(2-fluorophenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939799
methyl 2-[2-(4-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40697559
ethyl 2-[2-(methoxycarbamoylimino)-1,3-benzothiazol-3-yl]acetate
CID 54551977
methyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3682903

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-dichlorophosphanylimino-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of methyl 2-(2-dichlorophosphanylimino-1,3-benzothiazol-3-yl)acetate (CID 23413352) is methyl 2-(2-dichlorophosphanylimino-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for methyl 2-(2-dichlorophosphanylimino-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for methyl 2-(2-dichlorophosphanylimino-1,3-benzothiazol-3-yl)acetate is COC(=O)Cn1c(=NP(Cl)Cl)sc2ccccc21.
What is the InChIKey of methyl 2-(2-dichlorophosphanylimino-1,3-benzothiazol-3-yl)acetate?
The InChIKey is CRSAGBRQCMSOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N2O2PS/c1-16-9(15)6-14-7-4-2-3-5-8(7)18-10(14)13-17(11)12/h2-5H,6H2,1H3.
What are the key properties of methyl 2-(2-dichlorophosphanylimino-1,3-benzothiazol-3-yl)acetate?
methyl 2-(2-dichlorophosphanylimino-1,3-benzothiazol-3-yl)acetate has a molecular weight of 323.14 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-dichlorophosphanylimino-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 23413352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).