1-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one

C15H18ClN3O2S — CID 99878706

IUPAC1-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one
SMILESO=C1NCCN1C(=O)N1CCS[C@@H](c2ccccc2Cl)CC1
InChIInChI=1S/C15H18ClN3O2S/c16-12-4-2-1-3-11(12)13-5-7-18(9-10-22-13)15(21)19-8-6-17-14(19)20/h1-4,13H,5-10H2,(H,17,20)/t13-/m1/s1
InChIKeyFMNMIGHBYRBGGE-CYBMUJFWSA-N
MW339.85 g/mol
LogP2.97
Rot. Bonds1

About 1-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one

1-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one (PubChem CID 99878706) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is 1-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one
PubChem CID99878706
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC Name1-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one
SMILESO=C1NCCN1C(=O)N1CCS[C@@H](c2ccccc2Cl)CC1
InChIInChI=1S/C15H18ClN3O2S/c16-12-4-2-1-3-11(12)13-5-7-18(9-10-22-13)15(21)19-8-6-17-14(19)20/h1-4,13H,5-10H2,(H,17,20)/t13-/m1/s1
InChIKeyFMNMIGHBYRBGGE-CYBMUJFWSA-N
XLogP2.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one?
The IUPAC name of 1-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one (CID 99878706) is 1-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one.
What is the SMILES notation for 1-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one?
The canonical SMILES for 1-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one is O=C1NCCN1C(=O)N1CCS[C@@H](c2ccccc2Cl)CC1.
What is the InChIKey of 1-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one?
The InChIKey is FMNMIGHBYRBGGE-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c16-12-4-2-1-3-11(12)13-5-7-18(9-10-22-13)15(21)19-8-6-17-14(19)20/h1-4,13H,5-10H2,(H,17,20)/t13-/m1/s1.
What are the key properties of 1-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one?
1-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one has a molecular weight of 339.85 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one is sourced from PubChem (CID 99878706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).