(3R)-1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one

C12H10N4O3S2 — CID 95187819

IUPAC(3R)-1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one
SMILESO=C1[C@H](Sc2nncs2)CCN1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N4O3S2/c17-11-10(21-12-14-13-7-20-12)4-5-15(11)8-2-1-3-9(6-8)16(18)19/h1-3,6-7,10H,4-5H2/t10-/m1/s1
InChIKeyMDDQEOBLWZRIOO-SNVBAGLBSA-N
MW322.37 g/mol
LogP2.34
Rot. Bonds4

About (3R)-1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one

(3R)-1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one (PubChem CID 95187819) has the molecular formula C12H10N4O3S2 and a molecular weight of 322.37 g/mol. Its IUPAC name is (3R)-1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one
PubChem CID95187819
Molecular FormulaC12H10N4O3S2
Molecular Weight322.37 g/mol
Exact Mass322.02
IUPAC Name(3R)-1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one
SMILESO=C1[C@H](Sc2nncs2)CCN1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N4O3S2/c17-11-10(21-12-14-13-7-20-12)4-5-15(11)8-2-1-3-9(6-8)16(18)19/h1-3,6-7,10H,4-5H2/t10-/m1/s1
InChIKeyMDDQEOBLWZRIOO-SNVBAGLBSA-N
XLogP2.34
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one?
The IUPAC name of (3R)-1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one (CID 95187819) is (3R)-1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one.
What is the SMILES notation for (3R)-1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one?
The canonical SMILES for (3R)-1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one is O=C1[C@H](Sc2nncs2)CCN1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3R)-1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one?
The InChIKey is MDDQEOBLWZRIOO-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H10N4O3S2/c17-11-10(21-12-14-13-7-20-12)4-5-15(11)8-2-1-3-9(6-8)16(18)19/h1-3,6-7,10H,4-5H2/t10-/m1/s1.
What are the key properties of (3R)-1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one?
(3R)-1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one has a molecular weight of 322.37 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one is sourced from PubChem (CID 95187819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).