8-chloro-2-(4-methoxyphenyl)-5H-1,5-benzothiazepine-3,4-dione

C16H12ClNO3S — CID 15235733

IUPAC8-chloro-2-(4-methoxyphenyl)-5H-1,5-benzothiazepine-3,4-dione
SMILESCOc1ccc(C2Sc3cc(Cl)ccc3NC(=O)C2=O)cc1
InChIInChI=1S/C16H12ClNO3S/c1-21-11-5-2-9(3-6-11)15-14(19)16(20)18-12-7-4-10(17)8-13(12)22-15/h2-8,15H,1H3,(H,18,20)
InChIKeyLOOWSJKLJANHLH-UHFFFAOYSA-N
MW333.80 g/mol
LogP3.70
Rot. Bonds2

About 8-chloro-2-(4-methoxyphenyl)-5H-1,5-benzothiazepine-3,4-dione

8-chloro-2-(4-methoxyphenyl)-5H-1,5-benzothiazepine-3,4-dione (PubChem CID 15235733) has the molecular formula C16H12ClNO3S and a molecular weight of 333.80 g/mol. Its IUPAC name is 8-chloro-2-(4-methoxyphenyl)-5H-1,5-benzothiazepine-3,4-dione.

Molecular Properties

Compound Name8-chloro-2-(4-methoxyphenyl)-5H-1,5-benzothiazepine-3,4-dione
PubChem CID15235733
Molecular FormulaC16H12ClNO3S
Molecular Weight333.80 g/mol
Exact Mass333.02
IUPAC Name8-chloro-2-(4-methoxyphenyl)-5H-1,5-benzothiazepine-3,4-dione
SMILESCOc1ccc(C2Sc3cc(Cl)ccc3NC(=O)C2=O)cc1
InChIInChI=1S/C16H12ClNO3S/c1-21-11-5-2-9(3-6-11)15-14(19)16(20)18-12-7-4-10(17)8-13(12)22-15/h2-8,15H,1H3,(H,18,20)
InChIKeyLOOWSJKLJANHLH-UHFFFAOYSA-N
XLogP3.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(4-methoxyphenyl)-5H-1,5-benzothiazepine-3,4-dione?
The IUPAC name of 8-chloro-2-(4-methoxyphenyl)-5H-1,5-benzothiazepine-3,4-dione (CID 15235733) is 8-chloro-2-(4-methoxyphenyl)-5H-1,5-benzothiazepine-3,4-dione.
What is the SMILES notation for 8-chloro-2-(4-methoxyphenyl)-5H-1,5-benzothiazepine-3,4-dione?
The canonical SMILES for 8-chloro-2-(4-methoxyphenyl)-5H-1,5-benzothiazepine-3,4-dione is COc1ccc(C2Sc3cc(Cl)ccc3NC(=O)C2=O)cc1.
What is the InChIKey of 8-chloro-2-(4-methoxyphenyl)-5H-1,5-benzothiazepine-3,4-dione?
The InChIKey is LOOWSJKLJANHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3S/c1-21-11-5-2-9(3-6-11)15-14(19)16(20)18-12-7-4-10(17)8-13(12)22-15/h2-8,15H,1H3,(H,18,20).
What are the key properties of 8-chloro-2-(4-methoxyphenyl)-5H-1,5-benzothiazepine-3,4-dione?
8-chloro-2-(4-methoxyphenyl)-5H-1,5-benzothiazepine-3,4-dione has a molecular weight of 333.80 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(4-methoxyphenyl)-5H-1,5-benzothiazepine-3,4-dione is sourced from PubChem (CID 15235733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).