7-hydroxy-3-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one

C10H11NO4S — CID 115098444

IUPAC7-hydroxy-3-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one
SMILESCC1CS(=O)(=O)c2ccc(O)cc2NC1=O
InChIInChI=1S/C10H11NO4S/c1-6-5-16(14,15)9-3-2-7(12)4-8(9)11-10(6)13/h2-4,6,12H,5H2,1H3,(H,11,13)
InChIKeyJACOFLRVOCDIIZ-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.75
Rot. Bonds

About 7-hydroxy-3-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one

7-hydroxy-3-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one (PubChem CID 115098444) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 7-hydroxy-3-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-hydroxy-3-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one
PubChem CID115098444
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name7-hydroxy-3-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one
SMILESCC1CS(=O)(=O)c2ccc(O)cc2NC1=O
InChIInChI=1S/C10H11NO4S/c1-6-5-16(14,15)9-3-2-7(12)4-8(9)11-10(6)13/h2-4,6,12H,5H2,1H3,(H,11,13)
InChIKeyJACOFLRVOCDIIZ-UHFFFAOYSA-N
XLogP0.75
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-8-carboxylate
CID 115098796
methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-9-carboxylate
CID 115098592
3-methyl-1,1-dioxo-6-(trifluoromethyl)-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one
CID 115098357
(3S)-6-chloro-3-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-one
CID 6925887
6-chloro-3-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-one
CID 2739477
(3R)-3-amino-7-hydroxy-3,4-dihydro-1H-quinolin-2-one
CID 86339030
(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanol
CID 84625306
3-(aminooxymethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-ol
CID 117202373
(3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,7-diol
CID 54358531
1-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanone
CID 117203698
2,6,7-trimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 84629443
2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-ol
CID 70657333

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one?
The IUPAC name of 7-hydroxy-3-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one (CID 115098444) is 7-hydroxy-3-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for 7-hydroxy-3-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for 7-hydroxy-3-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one is CC1CS(=O)(=O)c2ccc(O)cc2NC1=O.
What is the InChIKey of 7-hydroxy-3-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one?
The InChIKey is JACOFLRVOCDIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-6-5-16(14,15)9-3-2-7(12)4-8(9)11-10(6)13/h2-4,6,12H,5H2,1H3,(H,11,13).
What are the key properties of 7-hydroxy-3-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one?
7-hydroxy-3-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one has a molecular weight of 241.27 g/mol, XLogP of 0.75, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 115098444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).