4-[3-(tetrazol-1-yl)propyl]-1,4-benzothiazin-3-one

C12H13N5OS — CID 72856823

IUPAC4-[3-(tetrazol-1-yl)propyl]-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccccc2N1CCCn1cnnn1
InChIInChI=1S/C12H13N5OS/c18-12-8-19-11-5-2-1-4-10(11)17(12)7-3-6-16-9-13-14-15-16/h1-2,4-5,9H,3,6-8H2
InChIKeyGORGQJBEVBULRC-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.20
Rot. Bonds4

About 4-[3-(tetrazol-1-yl)propyl]-1,4-benzothiazin-3-one

4-[3-(tetrazol-1-yl)propyl]-1,4-benzothiazin-3-one (PubChem CID 72856823) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 4-[3-(tetrazol-1-yl)propyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[3-(tetrazol-1-yl)propyl]-1,4-benzothiazin-3-one
PubChem CID72856823
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name4-[3-(tetrazol-1-yl)propyl]-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccccc2N1CCCn1cnnn1
InChIInChI=1S/C12H13N5OS/c18-12-8-19-11-5-2-1-4-10(11)17(12)7-3-6-16-9-13-14-15-16/h1-2,4-5,9H,3,6-8H2
InChIKeyGORGQJBEVBULRC-UHFFFAOYSA-N
XLogP1.20
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-Cyclohexyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone
CID 1130105
2-(1-Methyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone
CID 1847573
2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-1-phenothiazin-10-yl-ethanone
CID 1147156
2-(1-Cyclopropyltetrazol-5-yl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 16294899
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 16295788
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanone
CID 1108486
3-(3-oxo-1,4-benzothiazin-4-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 37121493
N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-2-(tetrazol-1-yl)acetamide
CID 72130093
2-(tetrazol-1-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 133950106
2-[(1-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanone
CID 1143968
10-{[(1-phenyl-1H-tetrazol-5-yl)thio]acetyl}-10,10a-dihydro-4aH-phenothiazine
CID 2979518
6-(1H-tetrazol-1-yl)-2H-1,4-benzothiazin-3(4H)-one
CID 16763010

Frequently Asked Questions

What is the IUPAC name of 4-[3-(tetrazol-1-yl)propyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[3-(tetrazol-1-yl)propyl]-1,4-benzothiazin-3-one (CID 72856823) is 4-[3-(tetrazol-1-yl)propyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[3-(tetrazol-1-yl)propyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[3-(tetrazol-1-yl)propyl]-1,4-benzothiazin-3-one is O=C1CSc2ccccc2N1CCCn1cnnn1.
What is the InChIKey of 4-[3-(tetrazol-1-yl)propyl]-1,4-benzothiazin-3-one?
The InChIKey is GORGQJBEVBULRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c18-12-8-19-11-5-2-1-4-10(11)17(12)7-3-6-16-9-13-14-15-16/h1-2,4-5,9H,3,6-8H2.
What are the key properties of 4-[3-(tetrazol-1-yl)propyl]-1,4-benzothiazin-3-one?
4-[3-(tetrazol-1-yl)propyl]-1,4-benzothiazin-3-one has a molecular weight of 275.34 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(tetrazol-1-yl)propyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 72856823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).