1-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione

C18H21N3O4S — CID 41142464

IUPAC1-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
SMILESCCCN1C(=O)C(=O)N(CC(=O)N2CC[C@@H](C)Sc3ccccc32)C1=O
InChIInChI=1S/C18H21N3O4S/c1-3-9-20-16(23)17(24)21(18(20)25)11-15(22)19-10-8-12(2)26-14-7-5-4-6-13(14)19/h4-7,12H,3,8-11H2,1-2H3/t12-/m1/s1
InChIKeyWNVUHFKOWWLCNY-GFCCVEGCSA-N
MW375.45 g/mol
LogP2.10
Rot. Bonds4

About 1-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione

1-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione (PubChem CID 41142464) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
PubChem CID41142464
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name1-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
SMILESCCCN1C(=O)C(=O)N(CC(=O)N2CC[C@@H](C)Sc3ccccc32)C1=O
InChIInChI=1S/C18H21N3O4S/c1-3-9-20-16(23)17(24)21(18(20)25)11-15(22)19-10-8-12(2)26-14-7-5-4-6-13(14)19/h4-7,12H,3,8-11H2,1-2H3/t12-/m1/s1
InChIKeyWNVUHFKOWWLCNY-GFCCVEGCSA-N
XLogP2.10
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione (CID 41142464) is 1-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione is CCCN1C(=O)C(=O)N(CC(=O)N2CC[C@@H](C)Sc3ccccc32)C1=O.
What is the InChIKey of 1-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione?
The InChIKey is WNVUHFKOWWLCNY-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-3-9-20-16(23)17(24)21(18(20)25)11-15(22)19-10-8-12(2)26-14-7-5-4-6-13(14)19/h4-7,12H,3,8-11H2,1-2H3/t12-/m1/s1.
What are the key properties of 1-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione?
1-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione has a molecular weight of 375.45 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione is sourced from PubChem (CID 41142464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).