2-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)chromen-4-one

C21H19NO5S — CID 121191939

IUPAC2-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)chromen-4-one
SMILESO=C(c1cc(=O)c2ccccc2o1)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C21H19NO5S/c23-17-14-19(27-18-9-5-4-8-16(17)18)21(24)22-11-10-20(28(25,26)13-12-22)15-6-2-1-3-7-15/h1-9,14,20H,10-13H2
InChIKeyCOALOGGBSSQIIH-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.80
Rot. Bonds2

About 2-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)chromen-4-one

2-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)chromen-4-one (PubChem CID 121191939) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)chromen-4-one.

Molecular Properties

Compound Name2-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)chromen-4-one
PubChem CID121191939
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name2-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)chromen-4-one
SMILESO=C(c1cc(=O)c2ccccc2o1)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C21H19NO5S/c23-17-14-19(27-18-9-5-4-8-16(17)18)21(24)22-11-10-20(28(25,26)13-12-22)15-6-2-1-3-7-15/h1-9,14,20H,10-13H2
InChIKeyCOALOGGBSSQIIH-UHFFFAOYSA-N
XLogP2.80
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methylpiperidine-1-carbonyl)chromen-4-one
CID 26773752
(5-bromofuran-2-yl)-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 129357238
2-(thiomorpholine-4-carbonyl)chromen-4-one
CID 22107022
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191882
2-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 115969507
2-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 115966240
2-[4-(2-methylpropylsulfonyl)piperidine-1-carbonyl]chromen-4-one
CID 90590040
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone
CID 121191859
2-(3-amino-5-methylpiperidine-1-carbonyl)chromen-4-one
CID 79990732
1-(4-oxochromene-2-carbonyl)piperidine-2-carboxylic acid
CID 119137743
[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 129357160
2-[(3R)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 93480787

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)chromen-4-one?
The IUPAC name of 2-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)chromen-4-one (CID 121191939) is 2-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)chromen-4-one.
What is the SMILES notation for 2-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)chromen-4-one?
The canonical SMILES for 2-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)chromen-4-one is O=C(c1cc(=O)c2ccccc2o1)N1CCC(c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)chromen-4-one?
The InChIKey is COALOGGBSSQIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c23-17-14-19(27-18-9-5-4-8-16(17)18)21(24)22-11-10-20(28(25,26)13-12-22)15-6-2-1-3-7-15/h1-9,14,20H,10-13H2.
What are the key properties of 2-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)chromen-4-one?
2-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)chromen-4-one has a molecular weight of 397.45 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)chromen-4-one is sourced from PubChem (CID 121191939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).