7-methyl-4-[2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-1,4-benzothiazin-3-one

C18H19N3O2S2 — CID 72880998

IUPAC7-methyl-4-[2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-1,4-benzothiazin-3-one
SMILESCc1ccc2c(c1)SCC(=O)N2CC(=O)N1CCCC1c1nccs1
InChIInChI=1S/C18H19N3O2S2/c1-12-4-5-13-15(9-12)25-11-17(23)21(13)10-16(22)20-7-2-3-14(20)18-19-6-8-24-18/h4-6,8-9,14H,2-3,7,10-11H2,1H3
InChIKeyQJLRJRCWZLMTBL-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.25
Rot. Bonds3

About 7-methyl-4-[2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-1,4-benzothiazin-3-one

7-methyl-4-[2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-1,4-benzothiazin-3-one (PubChem CID 72880998) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 7-methyl-4-[2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-methyl-4-[2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-1,4-benzothiazin-3-one
PubChem CID72880998
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC Name7-methyl-4-[2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-1,4-benzothiazin-3-one
SMILESCc1ccc2c(c1)SCC(=O)N2CC(=O)N1CCCC1c1nccs1
InChIInChI=1S/C18H19N3O2S2/c1-12-4-5-13-15(9-12)25-11-17(23)21(13)10-16(22)20-7-2-3-14(20)18-19-6-8-24-18/h4-6,8-9,14H,2-3,7,10-11H2,1H3
InChIKeyQJLRJRCWZLMTBL-UHFFFAOYSA-N
XLogP3.25
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 16094675
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CID 145950264
(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride
CID 145949669
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1,3-thiazol-2-yl)methyl-methylamino]propan-1-one
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4-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}-2H-1,4-benzothiazin-3(4H)-one
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CID 58182282
2-(4,4-difluoropiperidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 58182311
(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 90385257
(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one
CID 90385293

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-1,4-benzothiazin-3-one?
The IUPAC name of 7-methyl-4-[2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-1,4-benzothiazin-3-one (CID 72880998) is 7-methyl-4-[2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-methyl-4-[2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 7-methyl-4-[2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-1,4-benzothiazin-3-one is Cc1ccc2c(c1)SCC(=O)N2CC(=O)N1CCCC1c1nccs1.
What is the InChIKey of 7-methyl-4-[2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-1,4-benzothiazin-3-one?
The InChIKey is QJLRJRCWZLMTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-12-4-5-13-15(9-12)25-11-17(23)21(13)10-16(22)20-7-2-3-14(20)18-19-6-8-24-18/h4-6,8-9,14H,2-3,7,10-11H2,1H3.
What are the key properties of 7-methyl-4-[2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-1,4-benzothiazin-3-one?
7-methyl-4-[2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-1,4-benzothiazin-3-one has a molecular weight of 373.50 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 72880998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).