(6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane

C9H5ClNO2PS — CID 141044485

IUPAC(6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane
SMILESCc1c(Cl)cc(OC#P=O)c2ncsc12
InChIInChI=1S/C9H5ClNO2PS/c1-5-6(10)2-7(13-4-14-12)8-9(5)15-3-11-8/h2-3H,1H3
InChIKeyJRGGEMXCZOZSQM-UHFFFAOYSA-N
MW257.64 g/mol
LogP3.85
Rot. Bonds1

About (6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane

(6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane (PubChem CID 141044485) has the molecular formula C9H5ClNO2PS and a molecular weight of 257.64 g/mol. Its IUPAC name is (6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane.

Molecular Properties

Compound Name(6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane
PubChem CID141044485
Molecular FormulaC9H5ClNO2PS
Molecular Weight257.64 g/mol
Exact Mass256.95
IUPAC Name(6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane
SMILESCc1c(Cl)cc(OC#P=O)c2ncsc12
InChIInChI=1S/C9H5ClNO2PS/c1-5-6(10)2-7(13-4-14-12)8-9(5)15-3-11-8/h2-3H,1H3
InChIKeyJRGGEMXCZOZSQM-UHFFFAOYSA-N
XLogP3.85
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.64
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane?
The IUPAC name of (6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane (CID 141044485) is (6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane.
What is the SMILES notation for (6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane?
The canonical SMILES for (6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane is Cc1c(Cl)cc(OC#P=O)c2ncsc12.
What is the InChIKey of (6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane?
The InChIKey is JRGGEMXCZOZSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClNO2PS/c1-5-6(10)2-7(13-4-14-12)8-9(5)15-3-11-8/h2-3H,1H3.
What are the key properties of (6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane?
(6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane has a molecular weight of 257.64 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane is sourced from PubChem (CID 141044485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).