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

C19H17NO5S — CID 171357864

IUPAC9-hydroxy-5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one
SMILESCOc1ccc(C2SCCNc3c2c(=O)oc2cc(O)ccc32)c(O)c1
InChIInChI=1S/C19H17NO5S/c1-24-11-3-5-12(14(22)9-11)18-16-17(20-6-7-26-18)13-4-2-10(21)8-15(13)25-19(16)23/h2-5,8-9,18,20-22H,6-7H2,1H3
InChIKeyIECQYWQOFXWNSN-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.46
Rot. Bonds2

About 9-hydroxy-5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one

9-hydroxy-5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one (PubChem CID 171357864) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is 9-hydroxy-5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one.

Molecular Properties

Compound Name9-hydroxy-5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one
PubChem CID171357864
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Name9-hydroxy-5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one
SMILESCOc1ccc(C2SCCNc3c2c(=O)oc2cc(O)ccc32)c(O)c1
InChIInChI=1S/C19H17NO5S/c1-24-11-3-5-12(14(22)9-11)18-16-17(20-6-7-26-18)13-4-2-10(21)8-15(13)25-19(16)23/h2-5,8-9,18,20-22H,6-7H2,1H3
InChIKeyIECQYWQOFXWNSN-UHFFFAOYSA-N
XLogP3.46
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-hydroxy-5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one?
The IUPAC name of 9-hydroxy-5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one (CID 171357864) is 9-hydroxy-5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one.
What is the SMILES notation for 9-hydroxy-5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one?
The canonical SMILES for 9-hydroxy-5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one is COc1ccc(C2SCCNc3c2c(=O)oc2cc(O)ccc32)c(O)c1.
What is the InChIKey of 9-hydroxy-5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one?
The InChIKey is IECQYWQOFXWNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S/c1-24-11-3-5-12(14(22)9-11)18-16-17(20-6-7-26-18)13-4-2-10(21)8-15(13)25-19(16)23/h2-5,8-9,18,20-22H,6-7H2,1H3.
What are the key properties of 9-hydroxy-5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one?
9-hydroxy-5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one has a molecular weight of 371.41 g/mol, XLogP of 3.46, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-5-(2-hydroxy-4-methoxyphenyl)-1,2,3,5-tetrahydrochromeno[4,3-e][1,4]thiazepin-6-one is sourced from PubChem (CID 171357864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).