5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one

C19H17NO4S — CID 171358241

IUPAC5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one
SMILESCOc1ccc(C2SCCNc3c2c(=O)oc2ccccc32)c(O)c1
InChIInChI=1S/C19H17NO4S/c1-23-11-6-7-12(14(21)10-11)18-16-17(20-8-9-25-18)13-4-2-3-5-15(13)24-19(16)22/h2-7,10,18,20-21H,8-9H2,1H3
InChIKeyBCKRIQWWNBJZAN-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.76
Rot. Bonds2

About 5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one

5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one (PubChem CID 171358241) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one.

Molecular Properties

Compound Name5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one
PubChem CID171358241
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one
SMILESCOc1ccc(C2SCCNc3c2c(=O)oc2ccccc32)c(O)c1
InChIInChI=1S/C19H17NO4S/c1-23-11-6-7-12(14(21)10-11)18-16-17(20-8-9-25-18)13-4-2-3-5-15(13)24-19(16)22/h2-7,10,18,20-21H,8-9H2,1H3
InChIKeyBCKRIQWWNBJZAN-UHFFFAOYSA-N
XLogP3.76
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one?
The IUPAC name of 5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one (CID 171358241) is 5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one.
What is the SMILES notation for 5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one?
The canonical SMILES for 5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one is COc1ccc(C2SCCNc3c2c(=O)oc2ccccc32)c(O)c1.
What is the InChIKey of 5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one?
The InChIKey is BCKRIQWWNBJZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-23-11-6-7-12(14(21)10-11)18-16-17(20-8-9-25-18)13-4-2-3-5-15(13)24-19(16)22/h2-7,10,18,20-21H,8-9H2,1H3.
What are the key properties of 5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one?
5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one has a molecular weight of 355.42 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one is sourced from PubChem (CID 171358241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).