7-chloro-5-methoxy-1,2-benzothiazole 1,1-dioxide

C8H6ClNO3S — CID 117060615

IUPAC7-chloro-5-methoxy-1,2-benzothiazole 1,1-dioxide
SMILESCOc1cc(Cl)c2c(c1)C=NS2(=O)=O
InChIInChI=1S/C8H6ClNO3S/c1-13-6-2-5-4-10-14(11,12)8(5)7(9)3-6/h2-4H,1H3
InChIKeyDVBUOUGOMGMMIM-UHFFFAOYSA-N
MW231.66 g/mol
LogP1.47
Rot. Bonds1

About 7-chloro-5-methoxy-1,2-benzothiazole 1,1-dioxide

7-chloro-5-methoxy-1,2-benzothiazole 1,1-dioxide (PubChem CID 117060615) has the molecular formula C8H6ClNO3S and a molecular weight of 231.66 g/mol. Its IUPAC name is 7-chloro-5-methoxy-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name7-chloro-5-methoxy-1,2-benzothiazole 1,1-dioxide
PubChem CID117060615
Molecular FormulaC8H6ClNO3S
Molecular Weight231.66 g/mol
Exact Mass230.98
IUPAC Name7-chloro-5-methoxy-1,2-benzothiazole 1,1-dioxide
SMILESCOc1cc(Cl)c2c(c1)C=NS2(=O)=O
InChIInChI=1S/C8H6ClNO3S/c1-13-6-2-5-4-10-14(11,12)8(5)7(9)3-6/h2-4H,1H3
InChIKeyDVBUOUGOMGMMIM-UHFFFAOYSA-N
XLogP1.47
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.66
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-methoxy-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 7-chloro-5-methoxy-1,2-benzothiazole 1,1-dioxide (CID 117060615) is 7-chloro-5-methoxy-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 7-chloro-5-methoxy-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 7-chloro-5-methoxy-1,2-benzothiazole 1,1-dioxide is COc1cc(Cl)c2c(c1)C=NS2(=O)=O.
What is the InChIKey of 7-chloro-5-methoxy-1,2-benzothiazole 1,1-dioxide?
The InChIKey is DVBUOUGOMGMMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO3S/c1-13-6-2-5-4-10-14(11,12)8(5)7(9)3-6/h2-4H,1H3.
What are the key properties of 7-chloro-5-methoxy-1,2-benzothiazole 1,1-dioxide?
7-chloro-5-methoxy-1,2-benzothiazole 1,1-dioxide has a molecular weight of 231.66 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-methoxy-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 117060615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).