1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,5-benzothiazepin-2-one

C15H13NO3S — CID 175099153

IUPAC1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,5-benzothiazepin-2-one
SMILESO=C1CCN(c2ccccc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H13NO3S/c17-15-10-11-16(12-6-2-1-3-7-12)13-8-4-5-9-14(13)20(15,18)19/h1-9H,10-11H2
InChIKeySZUXKJXKSRZYKW-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.53
Rot. Bonds1

About 1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,5-benzothiazepin-2-one

1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,5-benzothiazepin-2-one (PubChem CID 175099153) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,5-benzothiazepin-2-one.

Molecular Properties

Compound Name1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,5-benzothiazepin-2-one
PubChem CID175099153
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,5-benzothiazepin-2-one
SMILESO=C1CCN(c2ccccc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H13NO3S/c17-15-10-11-16(12-6-2-1-3-7-12)13-8-4-5-9-14(13)20(15,18)19/h1-9H,10-11H2
InChIKeySZUXKJXKSRZYKW-UHFFFAOYSA-N
XLogP2.53
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

23,26-diphenyl-23,26-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22(27)-dodecaene
CID 134428142
1,4-diphenyl-1,4-diazepane-5,7-dione
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5-(methoxymethyl)-1-phenyl-2,3-dihydro-1,5-benzodiazepin-4-one
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3-(2-fluorophenyl)-1-phenyl-1,3-diazinane-2,4-dione
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2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
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ethane;1-phenyl-3,4-dihydro-2H-quinoline
CID 145126037
ethane;3-methyl-1,1-dioxo-1,3-benzothiazol-2-one
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3-(4-chlorophenyl)-1-phenyl-1,3-diazinane-2,4-dione
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1-(2-methylphenyl)-4-phenylpiperazin-2-one
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3-fluoro-1-phenylpyrrolidin-2-one
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4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1-phenyl-2,3-dihydro-1,4-benzodiazepin-5-one
CID 3050073

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,5-benzothiazepin-2-one?
The IUPAC name of 1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,5-benzothiazepin-2-one (CID 175099153) is 1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,5-benzothiazepin-2-one.
What is the SMILES notation for 1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,5-benzothiazepin-2-one?
The canonical SMILES for 1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,5-benzothiazepin-2-one is O=C1CCN(c2ccccc2)c2ccccc2S1(=O)=O.
What is the InChIKey of 1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,5-benzothiazepin-2-one?
The InChIKey is SZUXKJXKSRZYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c17-15-10-11-16(12-6-2-1-3-7-12)13-8-4-5-9-14(13)20(15,18)19/h1-9H,10-11H2.
What are the key properties of 1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,5-benzothiazepin-2-one?
1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,5-benzothiazepin-2-one has a molecular weight of 287.34 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,5-benzothiazepin-2-one is sourced from PubChem (CID 175099153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).