(7aR)-7a-hydroxy-2-(2-phenylethyl)-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-one

C14H16N2O2S — CID 155515935

IUPAC(7aR)-7a-hydroxy-2-(2-phenylethyl)-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-one
SMILESO=C1N(CCc2ccccc2)C(=S)N2CCC[C@@]12O
InChIInChI=1S/C14H16N2O2S/c17-12-14(18)8-4-9-16(14)13(19)15(12)10-7-11-5-2-1-3-6-11/h1-3,5-6,18H,4,7-10H2/t14-/m1/s1
InChIKeyBFCPDRMSCKHHPX-CQSZACIVSA-N
MW276.36 g/mol
LogP1.14
Rot. Bonds3

About (7aR)-7a-hydroxy-2-(2-phenylethyl)-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-one

(7aR)-7a-hydroxy-2-(2-phenylethyl)-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 155515935) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is (7aR)-7a-hydroxy-2-(2-phenylethyl)-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name(7aR)-7a-hydroxy-2-(2-phenylethyl)-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID155515935
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name(7aR)-7a-hydroxy-2-(2-phenylethyl)-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-one
SMILESO=C1N(CCc2ccccc2)C(=S)N2CCC[C@@]12O
InChIInChI=1S/C14H16N2O2S/c17-12-14(18)8-4-9-16(14)13(19)15(12)10-7-11-5-2-1-3-6-11/h1-3,5-6,18H,4,7-10H2/t14-/m1/s1
InChIKeyBFCPDRMSCKHHPX-CQSZACIVSA-N
XLogP1.14
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7aR)-7a-hydroxy-2-(2-phenylethyl)-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of (7aR)-7a-hydroxy-2-(2-phenylethyl)-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-one (CID 155515935) is (7aR)-7a-hydroxy-2-(2-phenylethyl)-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for (7aR)-7a-hydroxy-2-(2-phenylethyl)-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for (7aR)-7a-hydroxy-2-(2-phenylethyl)-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-one is O=C1N(CCc2ccccc2)C(=S)N2CCC[C@@]12O.
What is the InChIKey of (7aR)-7a-hydroxy-2-(2-phenylethyl)-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is BFCPDRMSCKHHPX-CQSZACIVSA-N. The full InChI is InChI=1S/C14H16N2O2S/c17-12-14(18)8-4-9-16(14)13(19)15(12)10-7-11-5-2-1-3-6-11/h1-3,5-6,18H,4,7-10H2/t14-/m1/s1.
What are the key properties of (7aR)-7a-hydroxy-2-(2-phenylethyl)-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-one?
(7aR)-7a-hydroxy-2-(2-phenylethyl)-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 276.36 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-7a-hydroxy-2-(2-phenylethyl)-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 155515935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).