6-chloro-2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one

C18H22ClN3O4S2 — CID 55518521

IUPAC6-chloro-2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2cc(Cl)ccc2SC1CC(=O)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H22ClN3O4S2/c19-12-1-2-15-14(9-12)20-18(24)16(27-15)10-17(23)22-6-4-21(5-7-22)13-3-8-28(25,26)11-13/h1-2,9,13,16H,3-8,10-11H2,(H,20,24)
InChIKeyHWEKOIKFMMIOMX-UHFFFAOYSA-N
MW443.98 g/mol
LogP1.47
Rot. Bonds3

About 6-chloro-2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one

6-chloro-2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 55518521) has the molecular formula C18H22ClN3O4S2 and a molecular weight of 443.98 g/mol. Its IUPAC name is 6-chloro-2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-chloro-2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
PubChem CID55518521
Molecular FormulaC18H22ClN3O4S2
Molecular Weight443.98 g/mol
Exact Mass443.07
IUPAC Name6-chloro-2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2cc(Cl)ccc2SC1CC(=O)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H22ClN3O4S2/c19-12-1-2-15-14(9-12)20-18(24)16(27-15)10-17(23)22-6-4-21(5-7-22)13-3-8-28(25,26)11-13/h1-2,9,13,16H,3-8,10-11H2,(H,20,24)
InChIKeyHWEKOIKFMMIOMX-UHFFFAOYSA-N
XLogP1.47
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-chloro-2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one (CID 55518521) is 6-chloro-2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-chloro-2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-chloro-2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one is O=C1Nc2cc(Cl)ccc2SC1CC(=O)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 6-chloro-2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is HWEKOIKFMMIOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4S2/c19-12-1-2-15-14(9-12)20-18(24)16(27-15)10-17(23)22-6-4-21(5-7-22)13-3-8-28(25,26)11-13/h1-2,9,13,16H,3-8,10-11H2,(H,20,24).
What are the key properties of 6-chloro-2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
6-chloro-2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 443.98 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 55518521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).