5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one

C25H21ClN2O4S — CID 5097434

IUPAC5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
SMILESO=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O)N1CCCC1
InChIInChI=1S/C25H21ClN2O4S/c26-19-7-5-6-17(14-19)16-28-21-15-18(24(29)27-12-3-4-13-27)10-11-23(21)33(31,32)22-9-2-1-8-20(22)25(28)30/h1-2,5-11,14-15H,3-4,12-13,16H2
InChIKeyVOXVJOBCSWOTEU-UHFFFAOYSA-N
MW480.97 g/mol
LogP4.57
Rot. Bonds3

About 5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one

5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one (PubChem CID 5097434) has the molecular formula C25H21ClN2O4S and a molecular weight of 480.97 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
PubChem CID5097434
Molecular FormulaC25H21ClN2O4S
Molecular Weight480.97 g/mol
Exact Mass480.09
IUPAC Name5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
SMILESO=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O)N1CCCC1
InChIInChI=1S/C25H21ClN2O4S/c26-19-7-5-6-17(14-19)16-28-21-15-18(24(29)27-12-3-4-13-27)10-11-23(21)33(31,32)22-9-2-1-8-20(22)25(28)30/h1-2,5-11,14-15H,3-4,12-13,16H2
InChIKeyVOXVJOBCSWOTEU-UHFFFAOYSA-N
XLogP4.57
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one (CID 5097434) is 5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one is O=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O)N1CCCC1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is VOXVJOBCSWOTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4S/c26-19-7-5-6-17(14-19)16-28-21-15-18(24(29)27-12-3-4-13-27)10-11-23(21)33(31,32)22-9-2-1-8-20(22)25(28)30/h1-2,5-11,14-15H,3-4,12-13,16H2.
What are the key properties of 5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 480.97 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-11,11-dioxo-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 5097434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).