7-chloro-4-(6-hydroxyhexyl)-1,4-benzothiazin-3-one

C14H18ClNO2S — CID 70311021

IUPAC7-chloro-4-(6-hydroxyhexyl)-1,4-benzothiazin-3-one
SMILESO=C1CSc2cc(Cl)ccc2N1CCCCCCO
InChIInChI=1S/C14H18ClNO2S/c15-11-5-6-12-13(9-11)19-10-14(18)16(12)7-3-1-2-4-8-17/h5-6,9,17H,1-4,7-8,10H2
InChIKeyGKPJYBYTZOICRO-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.33
Rot. Bonds6

About 7-chloro-4-(6-hydroxyhexyl)-1,4-benzothiazin-3-one

7-chloro-4-(6-hydroxyhexyl)-1,4-benzothiazin-3-one (PubChem CID 70311021) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is 7-chloro-4-(6-hydroxyhexyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-chloro-4-(6-hydroxyhexyl)-1,4-benzothiazin-3-one
PubChem CID70311021
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Name7-chloro-4-(6-hydroxyhexyl)-1,4-benzothiazin-3-one
SMILESO=C1CSc2cc(Cl)ccc2N1CCCCCCO
InChIInChI=1S/C14H18ClNO2S/c15-11-5-6-12-13(9-11)19-10-14(18)16(12)7-3-1-2-4-8-17/h5-6,9,17H,1-4,7-8,10H2
InChIKeyGKPJYBYTZOICRO-UHFFFAOYSA-N
XLogP3.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenothiazin-10-yl)propan-1-ol
CID 163458253
6-chloro-1-(5-hydroxypentyl)indole-2,3-dione
CID 55134041
4-[7-(1-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid
CID 84616292
7-acetyl-4-(3-oxobutyl)-1,4-benzothiazin-3-one
CID 84615326
methyl 4-(7-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate
CID 84616109
4-(2-fluoroethyl)-7-propanoyl-1,4-benzothiazin-3-one
CID 84615390
4-(2-aminoethyl)-1,4-benzothiazin-3-one
CID 29021484
7-acetyl-4-(2,3-dihydroxypropyl)-1,4-benzothiazin-3-one
CID 84615317
8-chloro-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 10382057
3-amino-5-chloro-1-(3-hydroxypropyl)-3H-indol-2-one
CID 82237163
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9427016
4-ethyl-7-propanoyl-1,4-benzothiazin-3-one
CID 84615377

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(6-hydroxyhexyl)-1,4-benzothiazin-3-one?
The IUPAC name of 7-chloro-4-(6-hydroxyhexyl)-1,4-benzothiazin-3-one (CID 70311021) is 7-chloro-4-(6-hydroxyhexyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-chloro-4-(6-hydroxyhexyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 7-chloro-4-(6-hydroxyhexyl)-1,4-benzothiazin-3-one is O=C1CSc2cc(Cl)ccc2N1CCCCCCO.
What is the InChIKey of 7-chloro-4-(6-hydroxyhexyl)-1,4-benzothiazin-3-one?
The InChIKey is GKPJYBYTZOICRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c15-11-5-6-12-13(9-11)19-10-14(18)16(12)7-3-1-2-4-8-17/h5-6,9,17H,1-4,7-8,10H2.
What are the key properties of 7-chloro-4-(6-hydroxyhexyl)-1,4-benzothiazin-3-one?
7-chloro-4-(6-hydroxyhexyl)-1,4-benzothiazin-3-one has a molecular weight of 299.82 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(6-hydroxyhexyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 70311021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).