2'-(2-chloroethyl)-5'-methoxyspiro[1,3-dioxolane-2,4'-3H-1lambda6,2-benzothiazine] 1',1'-dioxide

C13H16ClNO5S — CID 18759919

IUPAC2'-(2-chloroethyl)-5'-methoxyspiro[1,3-dioxolane-2,4'-3H-1lambda6,2-benzothiazine] 1',1'-dioxide
SMILESCOc1cccc2c1C1(CN(CCCl)S2(=O)=O)OCCO1
InChIInChI=1S/C13H16ClNO5S/c1-18-10-3-2-4-11-12(10)13(19-7-8-20-13)9-15(6-5-14)21(11,16)17/h2-4H,5-9H2,1H3
InChIKeySOVHOPJOROFRNG-UHFFFAOYSA-N
MW333.79 g/mol
LogP1.14
Rot. Bonds3

About 2'-(2-chloroethyl)-5'-methoxyspiro[1,3-dioxolane-2,4'-3H-1lambda6,2-benzothiazine] 1',1'-dioxide

2'-(2-chloroethyl)-5'-methoxyspiro[1,3-dioxolane-2,4'-3H-1lambda6,2-benzothiazine] 1',1'-dioxide (PubChem CID 18759919) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is 2'-(2-chloroethyl)-5'-methoxyspiro[1,3-dioxolane-2,4'-3H-1lambda6,2-benzothiazine] 1',1'-dioxide.

Molecular Properties

Compound Name2'-(2-chloroethyl)-5'-methoxyspiro[1,3-dioxolane-2,4'-3H-1lambda6,2-benzothiazine] 1',1'-dioxide
PubChem CID18759919
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name2'-(2-chloroethyl)-5'-methoxyspiro[1,3-dioxolane-2,4'-3H-1lambda6,2-benzothiazine] 1',1'-dioxide
SMILESCOc1cccc2c1C1(CN(CCCl)S2(=O)=O)OCCO1
InChIInChI=1S/C13H16ClNO5S/c1-18-10-3-2-4-11-12(10)13(19-7-8-20-13)9-15(6-5-14)21(11,16)17/h2-4H,5-9H2,1H3
InChIKeySOVHOPJOROFRNG-UHFFFAOYSA-N
XLogP1.14
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2'-(2-chloroethyl)-5'-methoxyspiro[1,3-dioxolane-2,4'-3H-1lambda6,2-benzothiazine] 1',1'-dioxide?
The IUPAC name of 2'-(2-chloroethyl)-5'-methoxyspiro[1,3-dioxolane-2,4'-3H-1lambda6,2-benzothiazine] 1',1'-dioxide (CID 18759919) is 2'-(2-chloroethyl)-5'-methoxyspiro[1,3-dioxolane-2,4'-3H-1lambda6,2-benzothiazine] 1',1'-dioxide.
What is the SMILES notation for 2'-(2-chloroethyl)-5'-methoxyspiro[1,3-dioxolane-2,4'-3H-1lambda6,2-benzothiazine] 1',1'-dioxide?
The canonical SMILES for 2'-(2-chloroethyl)-5'-methoxyspiro[1,3-dioxolane-2,4'-3H-1lambda6,2-benzothiazine] 1',1'-dioxide is COc1cccc2c1C1(CN(CCCl)S2(=O)=O)OCCO1.
What is the InChIKey of 2'-(2-chloroethyl)-5'-methoxyspiro[1,3-dioxolane-2,4'-3H-1lambda6,2-benzothiazine] 1',1'-dioxide?
The InChIKey is SOVHOPJOROFRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-18-10-3-2-4-11-12(10)13(19-7-8-20-13)9-15(6-5-14)21(11,16)17/h2-4H,5-9H2,1H3.
What are the key properties of 2'-(2-chloroethyl)-5'-methoxyspiro[1,3-dioxolane-2,4'-3H-1lambda6,2-benzothiazine] 1',1'-dioxide?
2'-(2-chloroethyl)-5'-methoxyspiro[1,3-dioxolane-2,4'-3H-1lambda6,2-benzothiazine] 1',1'-dioxide has a molecular weight of 333.79 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(2-chloroethyl)-5'-methoxyspiro[1,3-dioxolane-2,4'-3H-1lambda6,2-benzothiazine] 1',1'-dioxide is sourced from PubChem (CID 18759919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).