6-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-carbonyl]-4H-1,4-benzothiazin-3-one

C18H19ClN3O2S2+ — CID 8832374

IUPAC6-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-carbonyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(C(=O)N3CC[NH+](Cc4ccc(Cl)s4)CC3)cc2N1
InChIInChI=1S/C18H18ClN3O2S2/c19-16-4-2-13(26-16)10-21-5-7-22(8-6-21)18(24)12-1-3-15-14(9-12)20-17(23)11-25-15/h1-4,9H,5-8,10-11H2,(H,20,23)/p+1
InChIKeyKIMBQGOXZFXPDI-UHFFFAOYSA-O
MW408.96 g/mol
LogP1.99
Rot. Bonds3

About 6-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-carbonyl]-4H-1,4-benzothiazin-3-one

6-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-carbonyl]-4H-1,4-benzothiazin-3-one (PubChem CID 8832374) has the molecular formula C18H19ClN3O2S2+ and a molecular weight of 408.96 g/mol. Its IUPAC name is 6-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-carbonyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-carbonyl]-4H-1,4-benzothiazin-3-one
PubChem CID8832374
Molecular FormulaC18H19ClN3O2S2+
Molecular Weight408.96 g/mol
Exact Mass408.06
IUPAC Name6-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-carbonyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(C(=O)N3CC[NH+](Cc4ccc(Cl)s4)CC3)cc2N1
InChIInChI=1S/C18H18ClN3O2S2/c19-16-4-2-13(26-16)10-21-5-7-22(8-6-21)18(24)12-1-3-15-14(9-12)20-17(23)11-25-15/h1-4,9H,5-8,10-11H2,(H,20,23)/p+1
InChIKeyKIMBQGOXZFXPDI-UHFFFAOYSA-O
XLogP1.99
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.96
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-carbonyl]-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 110805820
1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-4-carboxamide
CID 110764904
6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 42408045
6-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 38390238
6-(4-cyclohexylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 167804187
N-methyl-N-[1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidin-4-yl]acetamide
CID 48734831
6-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 17424020
6-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 61411079
1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxamide
CID 4842542
6-(2-aminoacetyl)-4H-1,4-benzothiazin-3-one
CID 82494432
6-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 27782413
N-(2-aminoethyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxamide
CID 119479299

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-carbonyl]-4H-1,4-benzothiazin-3-one (CID 8832374) is 6-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-carbonyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-carbonyl]-4H-1,4-benzothiazin-3-one is O=C1CSc2ccc(C(=O)N3CC[NH+](Cc4ccc(Cl)s4)CC3)cc2N1.
What is the InChIKey of 6-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is KIMBQGOXZFXPDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18ClN3O2S2/c19-16-4-2-13(26-16)10-21-5-7-22(8-6-21)18(24)12-1-3-15-14(9-12)20-17(23)11-25-15/h1-4,9H,5-8,10-11H2,(H,20,23)/p+1.
What are the key properties of 6-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-carbonyl]-4H-1,4-benzothiazin-3-one?
6-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-carbonyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 408.96 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-carbonyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 8832374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).