1-[4-[(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]phenyl]pyrrolidin-2-one

C23H22N4O3S2 — CID 53331801

IUPAC1-[4-[(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]phenyl]pyrrolidin-2-one
SMILESCCN1c2ccccc2-c2nc(SCc3ccc(N4CCCC4=O)cc3)ncc2S1(=O)=O
InChIInChI=1S/C23H22N4O3S2/c1-2-27-19-7-4-3-6-18(19)22-20(32(27,29)30)14-24-23(25-22)31-15-16-9-11-17(12-10-16)26-13-5-8-21(26)28/h3-4,6-7,9-12,14H,2,5,8,13,15H2,1H3
InChIKeyQGPGJACPLXIXNS-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.09
Rot. Bonds5

About 1-[4-[(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]phenyl]pyrrolidin-2-one

1-[4-[(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]phenyl]pyrrolidin-2-one (PubChem CID 53331801) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-[4-[(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]phenyl]pyrrolidin-2-one
PubChem CID53331801
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC Name1-[4-[(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]phenyl]pyrrolidin-2-one
SMILESCCN1c2ccccc2-c2nc(SCc3ccc(N4CCCC4=O)cc3)ncc2S1(=O)=O
InChIInChI=1S/C23H22N4O3S2/c1-2-27-19-7-4-3-6-18(19)22-20(32(27,29)30)14-24-23(25-22)31-15-16-9-11-17(12-10-16)26-13-5-8-21(26)28/h3-4,6-7,9-12,14H,2,5,8,13,15H2,1H3
InChIKeyQGPGJACPLXIXNS-UHFFFAOYSA-N
XLogP4.09
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]phenyl]pyrrolidin-2-one (CID 53331801) is 1-[4-[(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]phenyl]pyrrolidin-2-one is CCN1c2ccccc2-c2nc(SCc3ccc(N4CCCC4=O)cc3)ncc2S1(=O)=O.
What is the InChIKey of 1-[4-[(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]phenyl]pyrrolidin-2-one?
The InChIKey is QGPGJACPLXIXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-2-27-19-7-4-3-6-18(19)22-20(32(27,29)30)14-24-23(25-22)31-15-16-9-11-17(12-10-16)26-13-5-8-21(26)28/h3-4,6-7,9-12,14H,2,5,8,13,15H2,1H3.
What are the key properties of 1-[4-[(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]phenyl]pyrrolidin-2-one?
1-[4-[(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]phenyl]pyrrolidin-2-one has a molecular weight of 466.59 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 53331801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).