2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4H-3,1-benzothiazine

C17H14ClNO2S2 — CID 8004929

IUPAC2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4H-3,1-benzothiazine
SMILESClc1cc2c(c(CSC3=Nc4ccccc4CS3)c1)OCOC2
InChIInChI=1S/C17H14ClNO2S2/c18-14-5-12-7-20-10-21-16(12)13(6-14)9-23-17-19-15-4-2-1-3-11(15)8-22-17/h1-6H,7-10H2
InChIKeyCMGSSPPZTPSBHI-UHFFFAOYSA-N
MW363.89 g/mol
LogP5.37
Rot. Bonds2

About 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4H-3,1-benzothiazine

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4H-3,1-benzothiazine (PubChem CID 8004929) has the molecular formula C17H14ClNO2S2 and a molecular weight of 363.89 g/mol. Its IUPAC name is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4H-3,1-benzothiazine.

Molecular Properties

Compound Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4H-3,1-benzothiazine
PubChem CID8004929
Molecular FormulaC17H14ClNO2S2
Molecular Weight363.89 g/mol
Exact Mass363.02
IUPAC Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4H-3,1-benzothiazine
SMILESClc1cc2c(c(CSC3=Nc4ccccc4CS3)c1)OCOC2
InChIInChI=1S/C17H14ClNO2S2/c18-14-5-12-7-20-10-21-16(12)13(6-14)9-23-17-19-15-4-2-1-3-11(15)8-22-17/h1-6H,7-10H2
InChIKeyCMGSSPPZTPSBHI-UHFFFAOYSA-N
XLogP5.37
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.89
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4H-3,1-benzothiazine?
The IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4H-3,1-benzothiazine (CID 8004929) is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4H-3,1-benzothiazine.
What is the SMILES notation for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4H-3,1-benzothiazine?
The canonical SMILES for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4H-3,1-benzothiazine is Clc1cc2c(c(CSC3=Nc4ccccc4CS3)c1)OCOC2.
What is the InChIKey of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4H-3,1-benzothiazine?
The InChIKey is CMGSSPPZTPSBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2S2/c18-14-5-12-7-20-10-21-16(12)13(6-14)9-23-17-19-15-4-2-1-3-11(15)8-22-17/h1-6H,7-10H2.
What are the key properties of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4H-3,1-benzothiazine?
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4H-3,1-benzothiazine has a molecular weight of 363.89 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4H-3,1-benzothiazine is sourced from PubChem (CID 8004929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).