(2-methoxy-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane

C10H8NO3PS — CID 141044466

IUPAC(2-methoxy-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane
SMILESCOc1nc2c(OC#P=O)ccc(C)c2s1
InChIInChI=1S/C10H8NO3PS/c1-6-3-4-7(14-5-15-12)8-9(6)16-10(11-8)13-2/h3-4H,1-2H3
InChIKeyRCCJOZUTYDZWKB-UHFFFAOYSA-N
MW253.22 g/mol
LogP3.20
Rot. Bonds2

About (2-methoxy-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane

(2-methoxy-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane (PubChem CID 141044466) has the molecular formula C10H8NO3PS and a molecular weight of 253.22 g/mol. Its IUPAC name is (2-methoxy-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane.

Molecular Properties

Compound Name(2-methoxy-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane
PubChem CID141044466
Molecular FormulaC10H8NO3PS
Molecular Weight253.22 g/mol
Exact Mass253.00
IUPAC Name(2-methoxy-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane
SMILESCOc1nc2c(OC#P=O)ccc(C)c2s1
InChIInChI=1S/C10H8NO3PS/c1-6-3-4-7(14-5-15-12)8-9(6)16-10(11-8)13-2/h3-4H,1-2H3
InChIKeyRCCJOZUTYDZWKB-UHFFFAOYSA-N
XLogP3.20
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-methoxy-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane?
The IUPAC name of (2-methoxy-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane (CID 141044466) is (2-methoxy-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane.
What is the SMILES notation for (2-methoxy-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane?
The canonical SMILES for (2-methoxy-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane is COc1nc2c(OC#P=O)ccc(C)c2s1.
What is the InChIKey of (2-methoxy-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane?
The InChIKey is RCCJOZUTYDZWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8NO3PS/c1-6-3-4-7(14-5-15-12)8-9(6)16-10(11-8)13-2/h3-4H,1-2H3.
What are the key properties of (2-methoxy-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane?
(2-methoxy-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane has a molecular weight of 253.22 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-7-methyl-1,3-benzothiazol-4-yl)oxymethylidyne-oxo-λ5-phosphane is sourced from PubChem (CID 141044466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).